7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 366775
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(=O)[nH]cnc1CCN(Cc1nc3c(c(c1)O)cc(cc3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H20N4O2/c1-12-2-3-17-15(8-12)18(24)9-13(22-17)10-23-6-4-14-16(5-7-23)20-11-21-19(14)25/h2-3,8-9,11H,4-7,10H2,1H3,(H,22,24)(H,20,21,25)
• InChIKey: XEIBVDNMPLRMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(4-hydroxy-6-methylquinolin-2-yl)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: 9.327754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6018303
• LogD (pH = 7.4): 1.0515915
• Log P: 1.2903816
• 摩尔折射率: 96.4735 cm^3
• 极化性: 37.64565 Å^3
• 极化表面积: 77.82 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2