N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 484958
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)c2cnccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H18FN5O2/c22-17-5-1-3-14(7-17)12-27-13-18(8-19(27)28)26-21(29)16-10-24-20(25-11-16)15-4-2-6-23-9-15/h1-7,9-11,18H,8,12-13H2,(H,26,29)
• InChIKey: LMXFUVZOBJNOOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.182595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3234515
• LogD (pH = 7.4): 1.3316653
• Log P: 1.3317719
• 摩尔折射率: 114.8814 cm^3
• 极化性: 39.721844 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.79
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5