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

• ChemBase编号: 645532
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(c2cc(c(c(c2)OC)O)OC)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)O)c1ccn(c1)C
• InChI: InChI=1S/C19H18N4O3/c1-23-5-4-11(10-23)15-8-13(14(9-20)19(21)22-15)12-6-16(25-2)18(24)17(7-12)26-3/h4-8,10,24H,1-3H3,(H2,21,22)
• InChIKey: CMVVXTRROCUKNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.241271
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7406802
• LogD (pH = 7.4): 2.6841435
• Log P: 2.7421546
• 摩尔折射率: 99.0998 cm^3
• 极化性: 39.421803 Å^3
• 极化表面积: 106.32 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: 2
• Log P: 1.83
• LOG S: -3.58
• 极化表面积: 106.32 Å^2
• 可自由旋转的化学键: 4