5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-3-carboxamide

• ChemBase编号: 519108
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCc1c(C)ncc3c1CCNC3)c(n2C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-18(16-6-7-22-9-14(16)10-23-12)11-24-21(27)20-13(2)25(3)19-5-4-15(26)8-17(19)20/h4-5,8,10,22,26H,6-7,9,11H2,1-3H3,(H,24,27)
• InChIKey: JPCPIHBZPWMIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]indole-3-carboxamide
• 别名: 5-hydroxy-1,2-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.595126
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5233259
• LogD (pH = 7.4): 0.009831812
• Log P: 1.1420338
• 摩尔折射率: 106.7517 cm^3
• 极化性: 41.037502 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -0.96
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3