7-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 428302
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)c2c(N3CCc4c(=O)[nH]c(nc4CC3)C)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H25N5O2/c1-13-23-18-7-10-25(9-6-16(18)20(27)24-13)19-17(3-2-8-22-19)21(28)26-12-14-4-5-15(26)11-14/h2-3,8,14-15H,4-7,9-12H2,1H3,(H,23,24,27)/t14-,15+/m0/s1
• InChIKey: WUDIWYYPOSTXRI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]pyridin-2-yl}-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.231252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.563381
• LogD (pH = 7.4): 0.6965289
• Log P: 0.7042736
• Molar Refractivity: 108.0093 cm^3
• Polarizability: 39.828278 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.39
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2