7-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 388262
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C17H16FN5O2/c1-9-19-12-5-7-23(6-4-11(12)16(24)20-9)17(25)15-21-13-3-2-10(18)8-14(13)22-15/h2-3,8H,4-7H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: VGTHMKUIFRNVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-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: 8.3348675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22359137
• LogD (pH = 7.4): 0.18215184
• Log P: 0.22437645
• 摩尔折射率: 89.476 cm^3
• 极化性: 34.0041 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.52
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 1