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

• ChemBase编号: 503204
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)O)OC)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)O)c1sc(nc1C)N
• InChI: InChI=1S/C17H15N5O2S/c1-8-15(25-17(20)21-8)12-6-10(11(7-18)16(19)22-12)9-3-4-13(23)14(5-9)24-2/h3-6,23H,1-2H3,(H2,19,22)(H2,20,21)
• InChIKey: UVSKXHOYGPTVGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.808372
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.22173
• LogD (pH = 7.4): 2.2217257
• Log P: 2.2384586
• 摩尔折射率: 96.7388 cm^3
• 极化性: 38.09482 Å^3
• 极化表面积: 131.07 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: 3
• Log P: 2.02
• LOG S: -3.77
• 极化表面积: 131.07 Å^2
• 可自由旋转的化学键: 3