1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol

• ChemBase编号: 410295
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(cc(nc1CCC)C)NCCN1CCC(CC1)O
• Canonical SMILES: CCCc1nc(NCCN2CCC(CC2)O)cc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-3-4-14-17-12(2)11-15(18-14)16-7-10-19-8-5-13(20)6-9-19/h11,13,20H,3-10H2,1-2H3,(H,16,17,18)
• InChIKey: LHFFQWXAKKWWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol
• IUPAC传统名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol
• 别名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.186973
• LogD (pH = 7.4): 0.5506054
• Log P: 1.3498657
• 摩尔折射率: 83.4168 cm^3
• 极化性: 31.192556 Å^3
• 极化表面积: 61.28 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: 1.9
• LOG S: -1.84
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6