1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 853372
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(N2CC(CC2)O)ccnc1c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1nccc(n1)N1CCC(C1)O
• InChI: InChI=1S/C16H19N3O2/c1-11-9-12(3-4-14(11)21-2)16-17-7-5-15(18-16)19-8-6-13(20)10-19/h3-5,7,9,13,20H,6,8,10H2,1-2H3
• InChIKey: BJVPRFFXUVUJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: 1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: 1-[2-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4709725
• LogD (pH = 7.4): 2.7926476
• Log P: 2.7988596
• 摩尔折射率: 93.2388 cm^3
• 极化性: 31.483189 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.48
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3