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编号: 428302
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 9.231252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.563381
• LogD (pH = 7.4): 0.6965289
• Log P: 0.7042736
• 摩尔折射率: 108.0093 cm^3
• 极化性: 39.828278 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.39
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2