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

• ChemBase编号: 646325
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1c(C(=O)N)cccn1)C)C
• Canonical SMILES: NC(=O)c1cccnc1NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H18N4O/c1-10-11(2)21-15-6-5-12(8-14(10)15)9-20-17-13(16(18)22)4-3-7-19-17/h3-8,21H,9H2,1-2H3,(H2,18,22)(H,19,20)
• InChIKey: SIQXMGMOFAUBFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.781186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.663666
• LogD (pH = 7.4): 2.8565006
• Log P: 2.859667
• 摩尔折射率: 89.3768 cm^3
• 极化性: 33.57345 Å^3
• 极化表面积: 83.8 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: 2
• 质子供体: 3
• Log P: 3.46
• LOG S: -4.3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4