1-phenyl-4-({[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 408612
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: N1(C(=O)CC(C1)NCc1cnc(c2sccc2)nc1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NCc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H18N4OS/c24-18-9-15(13-23(18)16-5-2-1-3-6-16)20-10-14-11-21-19(22-12-14)17-7-4-8-25-17/h1-8,11-12,15,20H,9-10,13H2
• InChIKey: WJBSSBHPKBVWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-({[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-phenyl-4-({[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}amino)pyrrolidin-2-one
• 别名: 1-phenyl-4-({[2-(2-thienyl)-5-pyrimidinyl]methyl}amino)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.94359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17364806
• LogD (pH = 7.4): 1.9061702
• Log P: 2.4946997
• 摩尔折射率: 108.1497 cm^3
• 极化性: 38.2785 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5