N-cyclopropyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase编号: 494265
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)NC2CC2)c1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(c1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H26N4O/c1-4-19-14(3)18-10-13(2)9-16(21(18)26-19)12-24-20-11-15(7-8-23-20)22(27)25-17-5-6-17/h7-11,17,26H,4-6,12H2,1-3H3,(H,23,24)(H,25,27)
• InChIKey: IVMOXEVMJHCSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]amino}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.427968
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8533785
• LogD (pH = 7.4): 3.933717
• Log P: 3.9348516
• 摩尔折射率: 111.0499 cm^3
• 极化性: 41.981773 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: 4.03
• LOG S: -5.28
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6