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

• ChemBase编号: 764418
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(c2c(c(nc(c2)c2cnccc2)N)C#N)c(n(nc1)C)C1CC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C1CC1)C)c1cccnc1
• InChI: InChI=1S/C18H16N6/c1-24-17(11-4-5-11)15(10-22-24)13-7-16(12-3-2-6-21-9-12)23-18(20)14(13)8-19/h2-3,6-7,9-11H,4-5H2,1H3,(H2,20,23)
• InChIKey: WWBZJIDUMCVBDQ-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-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.125734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8681387
• LogD (pH = 7.4): 1.8907231
• Log P: 1.8910204
• 摩尔折射率: 103.6266 cm^3
• 极化性: 36.735615 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: 2.53
• LOG S: -3.93
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3