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

• ChemBase编号: 431593
• 分子式: C17H13ClN4O2S
• 平均质量: 372.82872
• 单一同位素质量: 372.04477436
• SMILES: c1(c(c(nc(c2c(ncs2)C)c1)N)C#N)c1c(cc(c(c1)OC)O)Cl
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(cc1Cl)O)c1scnc1C
• InChI: InChI=1S/C17H13ClN4O2S/c1-8-16(25-7-21-8)13-3-9(11(6-19)17(20)22-13)10-4-15(24-2)14(23)5-12(10)18/h3-5,7,23H,1-2H3,(H2,20,22)
• InChIKey: YVVUVFGUHVCQRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.178951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9861603
• LogD (pH = 7.4): 2.9208677
• Log P: 2.9871793
• 摩尔折射率: 97.3699 cm^3
• 极化性: 38.844177 Å^3
• 极化表面积: 105.05 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: 2.98
• LOG S: -4.73
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3