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

• ChemBase编号: 544276
• 分子式: C15H16FN3O
• 平均质量: 273.3054432
• 单一同位素质量: 273.12774037
• SMILES: n1c(N2CC(CC2)O)ccnc1c1cc(c(cc1)C)F
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C15H16FN3O/c1-10-2-3-11(8-13(10)16)15-17-6-4-14(18-15)19-7-5-12(20)9-19/h2-4,6,8,12,20H,5,7,9H2,1H3
• InChIKey: VGIOFKHVYDYBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8299055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8840227
• LogD (pH = 7.4): 3.1374612
• Log P: 3.1419144
• 摩尔折射率: 86.992 cm^3
• 极化性: 28.629278 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.46
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2