5-chloro-6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-methylpyrimidin-4-ol

• ChemBase编号: 615177
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(c(c(nc(n1)C)O)Cl)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)c1nc(C)nc(c1Cl)O
• InChI: InChI=1S/C17H20ClN3O2/c1-11-19-16(15(18)17(23)20-11)21-7-6-14(9-21)8-12-2-4-13(10-22)5-3-12/h2-5,14,22H,6-10H2,1H3,(H,19,20,23)
• InChIKey: BODJUNDPIMEWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-chloro-6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-methylpyrimidin-4-ol
• 别名: 5-chloro-6-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.038782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.867071
• LogD (pH = 7.4): 3.8670456
• Log P: 3.8671439
• 摩尔折射率: 92.7125 cm^3
• 极化性: 34.4383 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.4
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4