1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 736392
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H24N6O/c1-3-13-12(2)14(20-15(17)19-13)22-7-4-16(23,5-8-22)10-21-9-6-18-11-21/h6,9,11,23H,3-5,7-8,10H2,1-2H3,(H2,17,19,20)
• InChIKey: YUKAXWZEMVMULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.25161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1565125
• LogD (pH = 7.4): 0.61329794
• Log P: 1.0961795
• 摩尔折射率: 91.9248 cm^3
• 极化性: 33.469902 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: 1.0
• LOG S: -2.95
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4