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

• ChemBase编号: 508288
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(c2c(c(nc(c3c([nH]nc3C)C)c2)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)c1c(C)n[nH]c1C
• InChI: InChI=1S/C17H19N7/c1-5-14-20-10(4)16(22-14)11-6-13(21-17(19)12(11)7-18)15-8(2)23-24-9(15)3/h6H,5H2,1-4H3,(H2,19,21)(H,20,22)(H,23,24)
• InChIKey: FKXNIFMOBGPXOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.445378
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.49249825
• LogD (pH = 7.4): 1.3952768
• Log P: 1.4491196
• 摩尔折射率: 94.457 cm^3
• 极化性: 36.835575 Å^3
• 极化表面积: 120.06 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: 3
• Log P: 3.19
• LOG S: -4.53
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 3