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

• ChemBase编号: 718694
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(c2nc([nH]c2)CCCC)cc(nc1N)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H21N5O2/c1-3-4-5-19-23-11-16(24-19)13-9-15(25-20(22)14(13)10-21)12-6-7-17(26)18(8-12)27-2/h6-9,11,26H,3-5H2,1-2H3,(H2,22,25)(H,23,24)
• InChIKey: WHCDAZVTAPYBEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.995611
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8050804
• LogD (pH = 7.4): 3.5353193
• Log P: 3.5763838
• 摩尔折射率: 103.8335 cm^3
• 极化性: 41.551003 Å^3
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.35
• LOG S: -4.98
• 极化表面积: 120.84 Å^2
• 可自由旋转的化学键: 6