6-cyano-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 633834
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1cnc(C#N)cc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H18N4O/c1-3-17-12(2)16-8-13(4-7-18(16)23-17)10-22-19(24)14-5-6-15(9-20)21-11-14/h4-8,11,23H,3,10H2,1-2H3,(H,22,24)
• InChIKey: NCSIZLGYEKHWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.576127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.130576
• LogD (pH = 7.4): 3.1305761
• Log P: 3.1305764
• 摩尔折射率: 93.6398 cm^3
• 极化性: 36.111702 Å^3
• 极化表面积: 81.57 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: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.74
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 4