1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 745987
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H22FN3O2/c1-12-16(13(2)22-19(25)21-12)9-10-18(24)23-11-3-4-17(23)14-5-7-15(20)8-6-14/h5-8,17H,3-4,9-11H2,1-2H3,(H,21,22,25)
• InChIKey: ZPFHKQFFHZPSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7431557
• LogD (pH = 7.4): 2.743162
• Log P: 2.7431626
• 摩尔折射率: 93.3966 cm^3
• 极化性: 35.32248 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4