4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-6-methyl-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 717362
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: n1c(N2CCC(c3ncc[nH]3)CC2)cc(nc1SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C14H19N5S/c1-10-9-12(18-14(17-10)20-2)19-7-3-11(4-8-19)13-15-5-6-16-13/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: NFLPELAMDZCUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-6-methyl-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-6-methyl-2-(methylsulfanyl)pyrimidine
• 别名: 4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-6-methyl-2-(methylthio)pyrimidine

理论计算性质

JChem

• Acid pKa: 13.58957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6630696
• LogD (pH = 7.4): 2.2473192
• Log P: 2.4649072
• 摩尔折射率: 83.9525 cm^3
• 极化性: 31.167042 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.78
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3