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

• ChemBase编号: 634889
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c2[nH]ccc2ccc1)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cccc3c1[nH]cc3)CCNC2
• InChI: InChI=1S/C19H20N4O/c1-12-17(15-6-7-20-9-14(15)10-22-12)11-23-19(24)16-4-2-3-13-5-8-21-18(13)16/h2-5,8,10,20-21H,6-7,9,11H2,1H3,(H,23,24)
• InChIKey: ILAYEAYUCNBOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856655
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6461108
• LogD (pH = 7.4): -0.11386831
• Log P: 1.3827324
• 摩尔折射率: 94.7244 cm^3
• 极化性: 36.924465 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: 1.03
• LOG S: -1.12
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3