N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,3,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 505740
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCc1c(nccc1)N(C)C)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C20H24N4O/c1-13-8-6-10-16-14(2)18(24(5)17(13)16)20(25)22-12-15-9-7-11-21-19(15)23(3)4/h6-11H,12H2,1-5H3,(H,22,25)
• InChIKey: DYQYTZLKBTXGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,3,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,3,7-trimethylindole-2-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1,3,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.637264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7802448
• LogD (pH = 7.4): 3.4976747
• Log P: 3.5261462
• 摩尔折射率: 103.174 cm^3
• 极化性: 39.03525 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4