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

• ChemBase编号: 499787
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: c1(c2nc(c(c(c2C)c2cnc(nc2)c2ccccc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)c1ccccc1)C)c1cnn(c1)C
• InChI: InChI=1S/C21H17N7/c1-13-18(15-9-24-21(25-10-15)14-6-4-3-5-7-14)17(8-22)20(23)27-19(13)16-11-26-28(2)12-16/h3-7,9-12H,1-2H3,(H2,23,27)
• InChIKey: PHVGCRAESKFMSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4069211
• LogD (pH = 7.4): 3.4071236
• Log P: 3.407126
• 摩尔折射率: 130.557 cm^3
• 极化性: 43.20525 Å^3
• 极化表面积: 106.3 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.99
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 3