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

• ChemBase编号: 472869
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19FN4O/c1-11-16(15-4-5-21-8-13(15)9-22-11)10-23-19(25)18-7-12-6-14(20)2-3-17(12)24-18/h2-3,6-7,9,21,24H,4-5,8,10H2,1H3,(H,23,25)
• InChIKey: LEIVHPRPJMSTJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.429352
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5834072
• LogD (pH = 7.4): -0.051167797
• Log P: 1.4454354
• 摩尔折射率: 94.8183 cm^3
• 极化性: 36.556137 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 2.19
• LOG S: -2.24
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3