N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 627579
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)c1cnc(nc1)NCC)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H26N4O/c1-4-19-17-21-10-13(11-22-17)16(23)20-8-7-12-5-6-14-9-15(12)18(14,2)3/h5,10-11,14-15H,4,6-9H2,1-3H3,(H,20,23)(H,19,21,22)/t14-,15-/m0/s1
• InChIKey: DBHCCDNFMKWHLB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9604625
• LogD (pH = 7.4): 1.9605511
• Log P: 1.9605525
• Molar Refractivity: 94.5765 cm^3
• Polarizability: 34.755287 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.23
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6