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

• ChemBase编号: 780697
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1nc3c(c(c1)O)cccc3F)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H19FN4O2/c1-11-21-16-6-8-24(7-5-13(16)19(26)22-11)10-12-9-17(25)14-3-2-4-15(20)18(14)23-12/h2-4,9H,5-8,10H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: LARIAGMSXAVNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-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: 9.162428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42748588
• LogD (pH = 7.4): 0.96162826
• Log P: 1.139539
• 摩尔折射率: 96.1392 cm^3
• 极化性: 37.38231 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: 2.29
• LOG S: -3.74
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2