2-amino-4-(2-methoxypyrimidin-5-yl)-6-(4-methylthiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 546755
• 分子式: C16H13N5OS
• 平均质量: 323.37232
• 单一同位素质量: 323.08408106
• SMILES: c1(c(nc(c2scc(c2)C)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1scc(c1)C
• InChI: InChI=1S/C16H13N5OS/c1-9-3-14(23-8-9)13-4-11(12(5-17)15(18)21-13)10-6-19-16(22-2)20-7-10/h3-4,6-8H,1-2H3,(H2,18,21)
• InChIKey: DTXQWCXALYYZDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.027838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9456384
• LogD (pH = 7.4): 2.9456756
• Log P: 2.945676
• 摩尔折射率: 89.5416 cm^3
• 极化性: 35.4675 Å^3
• 极化表面积: 97.71 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: 1
• Log P: 3.11
• LOG S: -4.48
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3