5-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2-methoxybenzoic acid

• ChemBase编号: 457812
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc(C(=O)O)c(cc1)OC)CC2)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H23N3O4/c1-12-20-16-7-9-22(8-6-14(16)18(23)21(12)2)11-13-4-5-17(26-3)15(10-13)19(24)25/h4-5,10H,6-9,11H2,1-3H3,(H,24,25)
• InChIKey: UIVGEQBPFIJROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2-methoxybenzoic acid
• IUPAC传统名: 5-({2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2-methoxybenzoic acid
• 别名: 5-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2317896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9451989
• LogD (pH = 7.4): -1.9674355
• Log P: -1.9445637
• 摩尔折射率: 99.1589 cm^3
• 极化性: 37.214207 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.01
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4