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

• ChemBase编号: 432155
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(cc(nc1C)C(C)C)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-12(2)15-10-16(19-13(3)18-15)17-7-9-20-8-5-4-6-14(20)11-21/h10,12,14,21H,4-9,11H2,1-3H3,(H,17,18,19)
• InChIKey: ADENQBPKQNGXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol
• IUPAC传统名: (1-{2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidin-2-yl)methanol
• 别名: (1-{2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidin-2-yl)methanol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4566745
• LogD (pH = 7.4): 1.1906152
• Log P: 2.2890153
• 摩尔折射率: 87.7705 cm^3
• 极化性: 33.03333 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
• Acid pKa: 15.112638

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.12
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6