(1-{3-[(trimethylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol

• ChemBase编号: 635719
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(c(c(nc1C)C)C)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C16H28N4O/c1-12-13(2)18-14(3)19-16(12)17-7-5-9-20-8-4-6-15(10-20)11-21/h15,21H,4-11H2,1-3H3,(H,17,18,19)
• InChIKey: MGDBDEZDMWGGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[(trimethylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{3-[(trimethylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol
• 别名: (1-{3-[(2,5,6-trimethylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.295701
• LogD (pH = 7.4): -0.49405113
• Log P: 1.3271209
• 摩尔折射率: 88.8147 cm^3
• 极化性: 32.957787 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: 1.97
• LOG S: -1.79
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6