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

• ChemBase编号: 520685
• 分子式: C15H12N6OS
• 平均质量: 324.36038
• 单一同位素质量: 324.07933003
• SMILES: c1(c(nc(c2c(ncs2)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1scnc1C
• InChI: InChI=1S/C15H12N6OS/c1-8-13(23-7-20-8)12-3-10(11(4-16)14(17)21-12)9-5-18-15(22-2)19-6-9/h3,5-7H,1-2H3,(H2,17,21)
• InChIKey: KMPMAQWNHPIZGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.969402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4418613
• LogD (pH = 7.4): 1.4419742
• Log P: 1.4419756
• 摩尔折射率: 87.1945 cm^3
• 极化性: 34.589874 Å^3
• 极化表面积: 110.6 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 3