2-[3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-indol-1-yl]propanoic acid

• ChemBase编号: 703040
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(cc(c2c1cccc2)CN1CCc2c(=O)n(c(nc2CC1)C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1cc(c2c1cccc2)CN1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C22H26N4O3/c1-14(22(28)29)26-13-16(17-6-4-5-7-20(17)26)12-25-10-8-18-19(9-11-25)23-15(2)24(3)21(18)27/h4-7,13-14H,8-12H2,1-3H3,(H,28,29)
• InChIKey: AGKURANMHIUQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-indol-1-yl]propanoic acid
• IUPAC传统名: 2-[3-({2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)indol-1-yl]propanoic acid
• 别名: 2-{3-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]-1H-indol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1350985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0905831
• LogD (pH = 7.4): -1.079429
• Log P: -1.0773858
• 摩尔折射率: 112.0012 cm^3
• 极化性: 43.579132 Å^3
• 极化表面积: 78.14 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.06
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4