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

• ChemBase编号: 594661
• 分子式: C18H15ClN4O2
• 平均质量: 354.7903
• 单一同位素质量: 354.08835342
• SMILES: c1(c(c(nc(c2cn(cc2)C)c1)N)C#N)c1c(cc(c(c1)OC)O)Cl
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(cc1Cl)O)c1ccn(c1)C
• InChI: InChI=1S/C18H15ClN4O2/c1-23-4-3-10(9-23)15-5-11(13(8-20)18(21)22-15)12-6-17(25-2)16(24)7-14(12)19/h3-7,9,24H,1-2H3,(H2,21,22)
• InChIKey: SMQMWJAJNLLGQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.183185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5026112
• LogD (pH = 7.4): 3.4381514
• Log P: 3.5038705
• 摩尔折射率: 97.4414 cm^3
• 极化性: 38.764397 Å^3
• 极化表面积: 97.09 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: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.86
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 3