2-amino-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 381351
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(c2c(c(nc(c2)C(C)C)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1cc(nc(c1C#N)N)C(C)C)C
• InChI: InChI=1S/C15H19N5/c1-5-20-8-13(10(4)19-20)11-6-14(9(2)3)18-15(17)12(11)7-16/h6,8-9H,5H2,1-4H3,(H2,17,18)
• InChIKey: KQOZTNGSBRMBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-6-isopropylpyridine-3-carbonitrile
• 别名: 2-amino-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-isopropylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.46183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3123484
• LogD (pH = 7.4): 2.315319
• Log P: 2.315357
• 摩尔折射率: 91.8092 cm^3
• 极化性: 30.986563 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.26
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3