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

• ChemBase编号: 492408
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C1(c2cc(ncn2)NCCCN2C(CO)CCCC2)CC1
• Canonical SMILES: OCC1CCCCN1CCCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H26N4O/c21-11-14-4-1-2-8-20(14)9-3-7-17-16-10-15(13-5-6-13)18-12-19-16/h10,12-14,21H,1-9,11H2,(H,17,18,19)
• InChIKey: XIYOUMVXJVDRBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1127205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2313814
• LogD (pH = 7.4): -0.3422749
• Log P: 1.3267729
• 摩尔折射率: 86.2093 cm^3
• 极化性: 32.381718 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -1.52
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7