1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-2-one

• ChemBase编号: 488639
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)CC(C1)Nc1nc(c(cn1)C)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1nc(ncc1C)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-3-18-13(2)11-21-20(23-18)22-16-10-19(25)24(12-16)17-8-14-6-4-5-7-15(14)9-17/h4-7,11,16-17H,3,8-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: VOCXGSJZYJZEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-ethyl-5-methylpyrimidin-2-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.025665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8909438
• LogD (pH = 7.4): 2.9029098
• Log P: 2.9030645
• 摩尔折射率: 99.5699 cm^3
• 极化性: 37.279373 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4