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

• ChemBase编号: 657838
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c2c([nH]nc2C)C)c(c(nc(C2(CC2)C)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)n[nH]c1C)C1(C)CC1
• InChI: InChI=1S/C15H17N5/c1-8-13(9(2)20-19-8)10-6-12(15(3)4-5-15)18-14(17)11(10)7-16/h6H,4-5H2,1-3H3,(H2,17,18)(H,19,20)
• InChIKey: XSEQQLXASXTUBL-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-(1-methylcyclopropyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1-methylcyclopropyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(1-methylcyclopropyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.903482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1229384
• LogD (pH = 7.4): 2.126675
• Log P: 2.1267226
• 摩尔折射率: 79.6931 cm^3
• 极化性: 30.252668 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.34
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2