{1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-methylpiperidin-3-yl}methanol

• ChemBase编号: 410615
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(nc(cc1N1CC(CO)(CCC1)C)CC)N(C)C
• Canonical SMILES: OCC1(C)CCCN(C1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C15H26N4O/c1-5-12-9-13(17-14(16-12)18(3)4)19-8-6-7-15(2,10-19)11-20/h9,20H,5-8,10-11H2,1-4H3
• InChIKey: UOGOAJHHCNMUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-methylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-methylpiperidin-3-yl}methanol
• 别名: {1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-methylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.078997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99181193
• LogD (pH = 7.4): 2.310429
• Log P: 2.6835413
• 摩尔折射率: 83.8438 cm^3
• 极化性: 30.882711 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.6
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4