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

• ChemBase编号: 523132
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)OC)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1cnc(nc1)OC)C#N)C
• InChI: InChI=1S/C18H19N7O/c1-4-5-25-10-15(11(2)24-25)16-6-13(14(7-19)17(20)23-16)12-8-21-18(26-3)22-9-12/h6,8-10H,4-5H2,1-3H3,(H2,20,23)
• InChIKey: WYZBQCHRHPTWEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.076216
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0932994
• LogD (pH = 7.4): 2.0936625
• Log P: 2.0936673
• 摩尔折射率: 110.378 cm^3
• 极化性: 39.069775 Å^3
• 极化表面积: 115.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.15
• 极化表面积: 115.53 Å^2
• 可自由旋转的化学键: 5