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

• ChemBase编号: 410871
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)(O)Cn1cncc1)N
• InChI: InChI=1S/C18H28N6O/c1-3-4-5-15-14(2)21-17(19)22-16(15)24-9-6-18(25,7-10-24)12-23-11-8-20-13-23/h8,11,13,25H,3-7,9-10,12H2,1-2H3,(H2,19,21,22)
• InChIKey: PHCPKXSUTFWTPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251591
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.56680566
• LogD (pH = 7.4): 1.1691622
• Log P: 1.7293497
• 摩尔折射率: 101.1009 cm^3
• 极化性: 37.143875 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -4.0
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6