2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[4-(1H-pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 722434
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c1(c2nc(c(c(c2C)c2ccc(Cn3nccc3)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)Cn1cccn1)C)c1cnn(c1)C
• InChI: InChI=1S/C21H19N7/c1-14-19(16-6-4-15(5-7-16)12-28-9-3-8-24-28)18(10-22)21(23)26-20(14)17-11-25-27(2)13-17/h3-9,11,13H,12H2,1-2H3,(H2,23,26)
• InChIKey: UXHAZHDVLQXTSS-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-[4-(1H-pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[4-(pyrazol-1-ylmethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[4-(1H-pyrazol-1-ylmethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Log P: 3.1511168
• 摩尔折射率: 131.9976 cm^3
• 极化性: 42.842693 Å^3
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1503341
• LogD (pH = 7.4): 3.151107

Provided by Chembridge

• Log P: 2.79
• LOG S: -4.54
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1