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

• ChemBase编号: 387700
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CCC)C)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCc1cnc(nc1NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H26N4O/c1-3-6-17-12-22-14(2)23-21(17)24-18-11-20(26)25(13-18)19-9-15-7-4-5-8-16(15)10-19/h4-5,7-8,12,18-19H,3,6,9-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: CSOWRLZUPDSXFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.105183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.742936
• LogD (pH = 7.4): 3.4291005
• Log P: 3.4521396
• 摩尔折射率: 104.5454 cm^3
• 极化性: 39.11893 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.78
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5