N-cyclopropyl-2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase编号: 355594
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)NC2CC2)c1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H24N4O/c1-3-18-13(2)17-10-14(4-7-19(17)25-18)12-23-20-11-15(8-9-22-20)21(26)24-16-5-6-16/h4,7-11,16,25H,3,5-6,12H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: JOWPRESLOCVSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.428099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3398435
• LogD (pH = 7.4): 3.4202938
• Log P: 3.42143
• 摩尔折射率: 106.0087 cm^3
• 极化性: 40.21591 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.57
• LOG S: -4.79
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6