[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 472025
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H24N4OS/c1-3-13-11(2)16(20-17(18)19-13)21-8-6-12(7-9-21)15(22)14-5-4-10-23-14/h4-5,10,12,15,22H,3,6-9H2,1-2H3,(H2,18,19,20)
• InChIKey: OHWWLQSJKYYWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: [1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7000982
• LogD (pH = 7.4): 3.0050344
• Log P: 3.4232063
• 摩尔折射率: 96.0854 cm^3
• 极化性: 35.377823 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.54
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4