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

• ChemBase编号: 699092
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c(c(nc(c2c(cc(cc2)OC)OC)c1)N)C#N)c1n(cnc1)C
• Canonical SMILES: COc1cc(OC)ccc1c1nc(N)c(c(c1)c1cncn1C)C#N
• InChI: InChI=1S/C18H17N5O2/c1-23-10-21-9-16(23)13-7-15(22-18(20)14(13)8-19)12-5-4-11(24-2)6-17(12)25-3/h4-7,9-10H,1-3H3,(H2,20,22)
• InChIKey: FCKJCPCDNFVPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.052288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.343502
• LogD (pH = 7.4): 1.7471079
• Log P: 1.7673669
• 摩尔折射率: 95.1924 cm^3
• 极化性: 37.924187 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4