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

• ChemBase编号: 849194
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(c2nc(c(c(c3cc(c(c(c3)C)O)C)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(C)c(c(c1)C)O)c1sc(nc1C)N
• InChI: InChI=1S/C18H17N5OS/c1-8-4-11(5-9(2)15(8)24)12-6-14(23-17(20)13(12)7-19)16-10(3)22-18(21)25-16/h4-6,24H,1-3H3,(H2,20,23)(H2,21,22)
• InChIKey: JPAPYLFHNYGLOS-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-3,5-dimethylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(4-hydroxy-3,5-dimethylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.532714
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4063995
• LogD (pH = 7.4): 3.41959
• Log P: 3.4229727
• 摩尔折射率: 100.358 cm^3
• 极化性: 39.112247 Å^3
• 极化表面积: 121.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.39
• LOG S: -4.34
• 极化表面积: 121.84 Å^2
• 可自由旋转的化学键: 2