4-(hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 467284
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C17H22N4O3/c1-12-15(21-8-5-17(23,10-22)6-9-21)19-11-20-16(12)24-14-4-3-7-18-13(14)2/h3-4,7,11,22-23H,5-6,8-10H2,1-2H3
• InChIKey: OFRUONCSHCUDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.8065605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5580662
• LogD (pH = 7.4): 0.82113934
• Log P: 0.825827
• 摩尔折射率: 91.4007 cm^3
• 极化性: 34.229336 Å^3
• 极化表面积: 91.6 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: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 91.6 Å^2
• 可自由旋转的化学键: 4