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

• ChemBase编号: 360357
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H22N4O/c1-13-17(15-7-8-21-9-14(15)10-22-13)11-23-20(25)18-12-24(2)19-6-4-3-5-16(18)19/h3-6,10,12,21H,7-9,11H2,1-2H3,(H,23,25)
• InChIKey: NJVPAKMCZSFQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]indole-3-carboxamide
• 别名: 1-methyl-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: 15.273746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4224347
• LogD (pH = 7.4): 0.10980777
• Log P: 1.6064085
• 摩尔折射率: 99.6211 cm^3
• 极化性: 38.690086 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.42
• LOG S: -1.55
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3