2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 711137
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)O)OC)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(n1C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H17N5O2/c1-10-21-9-15(23(10)2)12-7-14(22-18(20)13(12)8-19)11-4-5-16(24)17(6-11)25-3/h4-7,9,24H,1-3H3,(H2,20,22)
• InChIKey: YQJZHVZTLCZKJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.999025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8797217
• LogD (pH = 7.4): 1.6595746
• Log P: 1.7445375
• 摩尔折射率: 95.1508 cm^3
• 极化性: 37.76778 Å^3
• 极化表面积: 109.98 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.61
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 3