N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 494938
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1([nH]c2c(c1)cccc2)C(N(C(=O)c1cc(ncc1)NC)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C18H20N4O/c1-12(16-10-13-6-4-5-7-15(13)21-16)22(3)18(23)14-8-9-20-17(11-14)19-2/h4-12,21H,1-3H3,(H,19,20)
• InChIKey: YPELMENPSAEGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 摩尔折射率: 93.2756 cm^3
• 极化性: 35.578747 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.578172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1933818
• LogD (pH = 7.4): 2.2793891
• Log P: 2.2806127

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.63