N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 683459
• Molecular Formular: C32H39N5O4
• Molecular Mass: 557.68316
• Monoisotopic Mass: 557.30020475
• SMILES: c1(c2n(nc1)cccn2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1cnn2c1nccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H39N5O4/c1-32(2)23-10-9-22(25(32)18-23)12-16-41-27-11-8-21(17-28(27)40-3)20-36(26-7-4-5-13-34-30(26)38)31(39)24-19-35-37-15-6-14-33-29(24)37/h6,8-9,11,14-15,17,19,23,25-26H,4-5,7,10,12-13,16,18,20H2,1-3H3,(H,34,38)/t23-,25-,26-/m0/s1
• InChIKey: JAAPKVJIYQECIL-RNXOBYDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4540415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6452599
• LogD (pH = 7.4): 3.645263
• Log P: 3.6452634
• Molar Refractivity: 167.8659 cm^3
• Polarizability: 59.955563 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.26
• LOG S: -6.37
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8