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

• ChemBase编号: 481647
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: COc1ncc(cn1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H19N7O/c1-5-25-11(3)16(10(2)24-25)15-6-13(14(7-19)17(20)23-15)12-8-21-18(26-4)22-9-12/h6,8-9H,5H2,1-4H3,(H2,20,23)
• InChIKey: CEYAUVCAAQZGCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.077133
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7696451
• LogD (pH = 7.4): 1.7706927
• Log P: 1.770706
• 摩尔折射率: 111.0037 cm^3
• 极化性: 38.989033 Å^3
• 极化表面积: 115.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.09
• 极化表面积: 115.53 Å^2
• 可自由旋转的化学键: 4