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

• ChemBase编号: 751351
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1c(ncnc1NCCCN1CC(CO)CCC1)C(C)C
• Canonical SMILES: OCC1CCCN(C1)CCCNc1ncnc(c1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)15-9-16(19-12-18-15)17-6-4-8-20-7-3-5-14(10-20)11-21/h9,12-14,21H,3-8,10-11H2,1-2H3,(H,17,18,19)
• InChIKey: WSTZRLUXHKEEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-{[6-(propan-2-yl)pyrimidin-4-yl]amino}propyl)piperidin-3-yl]methanol
• IUPAC传统名: (1-{3-[(6-isopropylpyrimidin-4-yl)amino]propyl}piperidin-3-yl)methanol
• 别名: (1-{3-[(6-isopropylpyrimidin-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): -2.2221832
• LogD (pH = 7.4): -0.30118474
• Log P: 1.3906847
• 摩尔折射率: 88.3505 cm^3
• 极化性: 33.11 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: 2.1
• LOG S: -2.12
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7