(1-{3-[(5,6-dimethylpyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol

• ChemBase编号: 633386
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(ncnc1C)NCCCN1C(CO)CCCC1)C
• Canonical SMILES: OCC1CCCCN1CCCNc1ncnc(c1C)C
• InChI: InChI=1S/C15H26N4O/c1-12-13(2)17-11-18-15(12)16-7-5-9-19-8-4-3-6-14(19)10-20/h11,14,20H,3-10H2,1-2H3,(H,16,17,18)
• InChIKey: YJBRXXQFSCNQRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.112721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6635902
• LogD (pH = 7.4): -0.6308673
• Log P: 1.0603981
• 摩尔折射率: 83.8513 cm^3
• 极化性: 31.193447 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: 2.59
• LOG S: -1.22
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6