1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-6-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 730421
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CC(C1)Nc1nc(nc(c1)CCC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCc1cc(NC2CC(=O)N(C2)C2Cc3c(C2)cccc3)nc(n1)C
• InChI: InChI=1S/C21H26N4O/c1-3-6-17-11-20(23-14(2)22-17)24-18-12-21(26)25(13-18)19-9-15-7-4-5-8-16(15)10-19/h4-5,7-8,11,18-19H,3,6,9-10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: OMSDUKKACKBHFR-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-6-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-6-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-6-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.84437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0150468
• LogD (pH = 7.4): 3.266523
• Log P: 3.3817914
• 摩尔折射率: 104.1216 cm^3
• 极化性: 39.117603 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