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

• ChemBase编号: 767613
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)O)OC)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H19N5O2/c1-4-17-22-10(2)18(24-17)12-8-14(23-19(21)13(12)9-20)11-5-6-15(25)16(7-11)26-3/h5-8,25H,4H2,1-3H3,(H2,21,23)(H,22,24)
• InChIKey: DVXCXBGGCUYSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.99837
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3951452
• LogD (pH = 7.4): 2.287966
• Log P: 2.3527675
• 摩尔折射率: 99.4725 cm^3
• 极化性: 39.613262 Å^3
• 极化表面积: 120.84 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: 3
• Log P: 2.75
• LOG S: -4.36
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 4