N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 365797
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H30N4O2S/c1-13-17-19(23-9-10-28-4)25-12-26-21(17)29-18(13)20(27)24-8-7-14-5-6-15-11-16(14)22(15,2)3/h5,12,15-16H,6-11H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16-/m0/s1
• InChIKey: CKJANGFMORCXSG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.625532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.360287
• LogD (pH = 7.4): 3.3617692
• Log P: 3.3617883
• Molar Refractivity: 119.3569 cm^3
• Polarizability: 44.585155 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.62
• LOG S: -6.13
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 7