4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one

• ChemBase编号: 478918
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(=O)N(CC(C1)NCc1cnc(nc1)c1cc(ccc1)C)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-3-7-23-13-17(9-18(23)24)20-10-15-11-21-19(22-12-15)16-6-4-5-14(2)8-16/h4-6,8,11-12,17,20H,3,7,9-10,13H2,1-2H3
• InChIKey: NGFOYORTHJIUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one
• 别名: 4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17699695
• LogD (pH = 7.4): 1.9174905
• Log P: 2.546293
• 摩尔折射率: 105.796 cm^3
• 极化性: 37.324276 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.08
• LOG S: -4.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6