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

• ChemBase编号: 563455
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2c(c(nc(c2)c2ncc(cc2)C)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1ccc(cn1)C
• InChI: InChI=1S/C19H18N6/c1-11-3-6-16(22-9-11)17-7-13(14(8-20)19(21)24-17)15-10-23-25(2)18(15)12-4-5-12/h3,6-7,9-10,12H,4-5H2,1-2H3,(H2,21,24)
• InChIKey: YMGUWVGKQLICNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-5'-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.939034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.787269
• LogD (pH = 7.4): 2.790254
• Log P: 2.7902923
• 摩尔折射率: 108.2958 cm^3
• 极化性: 38.50573 Å^3
• 极化表面积: 93.41 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.38
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3