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

• ChemBase编号: 696042
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1([nH]c2c(c1C)cccc2)CN(c1cc(C(=O)NC(C)C)ncc1)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)22-20(25)18-11-15(9-10-21-18)24(4)12-19-14(3)16-7-5-6-8-17(16)23-19/h5-11,13,23H,12H2,1-4H3,(H,22,25)
• InChIKey: JCEKDOOMSMPGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}pyridine-2-carboxamide
• 别名: N-isopropyl-4-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.690281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.292272
• LogD (pH = 7.4): 3.3529873
• Log P: 3.3538246
• 摩尔折射率: 101.718 cm^3
• 极化性: 39.190865 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.77
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5