1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 694727
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C16H23N5O/c1-3-14-10-18-13(2)19-15(14)21-7-4-16(22,5-8-21)11-20-9-6-17-12-20/h6,9-10,12,22H,3-5,7-8,11H2,1-2H3
• InChIKey: FNSDBVFQFWFWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.251738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0018215438
• LogD (pH = 7.4): 1.2019075
• Log P: 1.2945803
• 摩尔折射率: 87.2854 cm^3
• 极化性: 32.321747 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 1.14
• LOG S: -2.37
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4