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

• ChemBase编号: 606236
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c2c(c(nc(c2)C2CC2)N)C#N)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1cc(nc(c1C#N)N)C1CC1
• InChI: InChI=1S/C15H17N5/c1-3-20-9(2)13(8-18-20)11-6-14(10-4-5-10)19-15(17)12(11)7-16/h6,8,10H,3-5H2,1-2H3,(H2,17,19)
• InChIKey: ZQEQMDUSTWQBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.456625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9169763
• LogD (pH = 7.4): 1.9197863
• Log P: 1.9198222
• 摩尔折射率: 90.5652 cm^3
• 极化性: 30.25235 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: 3.02
• LOG S: -3.99
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3