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

• ChemBase编号: 696608
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: COc1ncc(cn1)c1cc(nc(c1C#N)N)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H17N7O/c1-9-15(10(2)24(3)23-9)14-5-12(13(6-18)16(19)22-14)11-7-20-17(25-4)21-8-11/h5,7-8H,1-4H3,(H2,19,22)
• InChIKey: VSBLSBMIBLNCPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.07723
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4127661
• LogD (pH = 7.4): 1.4138839
• Log P: 1.4138981
• 摩尔折射率: 106.2551 cm^3
• 极化性: 37.145523 Å^3
• 极化表面积: 115.53 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 115.53 Å^2
• 可自由旋转的化学键: 3