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

• ChemBase编号: 773078
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)NC(C)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN5O2/c1-12(2)23-19-21-8-14(9-22-19)18(27)24-16-7-17(26)25(11-16)10-13-4-3-5-15(20)6-13/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,24,27)(H,21,22,23)
• InChIKey: HRXAXEBDFMGGDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.771303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1597384
• LogD (pH = 7.4): 1.1598204
• Log P: 1.1598216
• 摩尔折射率: 100.9344 cm^3
• 极化性: 37.04361 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6