1-[(2-chlorophenyl)methyl]-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 359575
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CCC)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: CCCc1cnc(nc1NC1CC(=O)N(C1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H23ClN4O/c1-3-6-14-10-21-13(2)22-19(14)23-16-9-18(25)24(12-16)11-15-7-4-5-8-17(15)20/h4-5,7-8,10,16H,3,6,9,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: OZJGEDZSELRXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(2-chlorobenzyl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.105116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9411445
• LogD (pH = 7.4): 3.6264036
• Log P: 3.6494305
• 摩尔折射率: 101.6154 cm^3
• 极化性: 38.039574 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.81
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6