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

• ChemBase编号: 632405
• 分子式: C16H11ClFN5S
• 平均质量: 359.8084432
• 单一同位素质量: 359.04077228
• SMILES: c1(c2nc(c(c(c3cc(cc(c3)Cl)F)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(F)cc(c1)Cl)c1sc(nc1C)N
• InChI: InChI=1S/C16H11ClFN5S/c1-7-14(24-16(21)22-7)13-5-11(12(6-19)15(20)23-13)8-2-9(17)4-10(18)3-8/h2-5H,1H3,(H2,20,23)(H2,21,22)
• InChIKey: PYRDUQOLNGYBBZ-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-(3-chloro-5-fluorophenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(3-chloro-5-fluorophenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(3-chloro-5-fluorophenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.521658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.429953
• LogD (pH = 7.4): 3.4462302
• Log P: 3.446442
• 摩尔折射率: 93.3159 cm^3
• 极化性: 36.507896 Å^3
• 极化表面积: 101.61 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.98
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 2