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

• ChemBase编号: 403952
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nc(nc(c1CC)C)N)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)C(c1nccn1C)O)N
• InChI: InChI=1S/C17H26N6O/c1-4-13-11(2)20-17(18)21-15(13)23-8-5-12(6-9-23)14(24)16-19-7-10-22(16)3/h7,10,12,14,24H,4-6,8-9H2,1-3H3,(H2,18,20,21)
• InChIKey: LEPXFXPVUPCCFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328651
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5470359
• LogD (pH = 7.4): 1.0759503
• Log P: 1.5849193
• 摩尔折射率: 96.4232 cm^3
• 极化性: 35.303123 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.49
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4