{5-[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 747761
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n(c(nn1)CO)C)C1CN(c2nc(nc(c2CC)C)N)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)c1nnc(n1C)CO)N
• InChI: InChI=1S/C16H25N7O/c1-4-12-10(2)18-16(17)19-15(12)23-7-5-6-11(8-23)14-21-20-13(9-24)22(14)3/h11,24H,4-9H2,1-3H3,(H2,17,18,19)
• InChIKey: KWHGNFVUWZOXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC传统名: {5-[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methanol
• 别名: {5-[1-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.827994
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0765307
• LogD (pH = 7.4): 0.19392681
• Log P: 0.69070256
• 摩尔折射率: 96.638 cm^3
• 极化性: 34.37133 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.91
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 4