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

• ChemBase编号: 865545
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(c1)c1cnccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n[nH]c1C)c1cccnc1
• InChI: InChI=1S/C16H14N6/c1-9-15(10(2)22-21-9)12-6-14(11-4-3-5-19-8-11)20-16(18)13(12)7-17/h3-6,8H,1-2H3,(H2,18,20)(H,21,22)
• InChIKey: HRWZHYOUWKVPCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.883254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4500822
• LogD (pH = 7.4): 1.4746228
• Log P: 1.4749453
• 摩尔折射率: 85.8087 cm^3
• 极化性: 33.7839 Å^3
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.76
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 2