2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carbonitrile

• ChemBase编号: 553431
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C#N)c1)C)C
• Canonical SMILES: N#Cc1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H16N4/c1-11-12(2)21-16-4-3-14(7-15(11)16)10-20-17-8-13(9-18)5-6-19-17/h3-8,21H,10H2,1-2H3,(H,19,20)
• InChIKey: SKMVTKOKGQCQEJ-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-4-carbonitrile
• IUPAC传统名: 2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carbonitrile
• 别名: 2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.543577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2148542
• LogD (pH = 7.4): 3.2151196
• Log P: 3.215123
• 摩尔折射率: 86.02 cm^3
• 极化性: 32.603928 Å^3
• 极化表面积: 64.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.73
• 极化表面积: 64.5 Å^2
• 可自由旋转的化学键: 3