{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-(hydroxymethyl)piperidin-3-yl}methanol

• ChemBase编号: 531083
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-5-15(14(2)20-13)16-6-8-19-17(21-16)22-9-3-7-18(10-22,11-23)12-24/h4-6,8,23-24H,3,7,9-12H2,1-2H3
• InChIKey: YMMXIUVJWOIIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-(hydroxymethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-(hydroxymethyl)piperidin-3-yl}methanol
• 别名: {1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidine-3,3-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 14.699347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4581903
• LogD (pH = 7.4): 0.9351135
• Log P: 0.94650644
• 摩尔折射率: 93.4483 cm^3
• 极化性: 36.659004 Å^3
• 极化表面积: 82.37 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.89
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4