2-amino-4-benzyl-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 789106
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(c2nc(c(c(c2C)Cc2ccccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1Cc1ccccc1)C)c1cnn(c1)C
• InChI: InChI=1S/C18H17N5/c1-12-15(8-13-6-4-3-5-7-13)16(9-19)18(20)22-17(12)14-10-21-23(2)11-14/h3-7,10-11H,8H2,1-2H3,(H2,20,22)
• InChIKey: SFEWANPBDMSLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-benzyl-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-benzyl-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-benzyl-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4426408
• LogD (pH = 7.4): 3.4433434
• Log P: 3.4433522
• 摩尔折射率: 103.0826 cm^3
• 极化性: 35.07634 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.69
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3