4-(4-fluorophenyl)-4-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}butanamide

• ChemBase编号: 507474
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(N2CCCC2)cc(ncn1)CCNC(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CCC(=O)c1ccc(cc1)F)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H23FN4O2/c21-16-5-3-15(4-6-16)18(26)7-8-20(27)22-10-9-17-13-19(24-14-23-17)25-11-1-2-12-25/h3-6,13-14H,1-2,7-12H2,(H,22,27)
• InChIKey: MOGROTWNCPZZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-4-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-4-oxo-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}butanamide
• 别名: 4-(4-fluorophenyl)-4-oxo-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.47669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0779927
• LogD (pH = 7.4): 2.142055
• Log P: 2.1429377
• 摩尔折射率: 102.0266 cm^3
• 极化性: 37.90481 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8