1-(2,2-dimethylpropyl)-4-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 439350
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(cc(n1)CC)NC1CC(=O)N(C1)CC(C)(C)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NC2CC(=O)N(C2)CC(C)(C)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-5-14-10-16(22-18(21-14)23-6-8-26-9-7-23)20-15-11-17(25)24(12-15)13-19(2,3)4/h10,15H,5-9,11-13H2,1-4H3,(H,20,21,22)
• InChIKey: QWZBXRVWOYYQLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-{[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.918835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70796245
• LogD (pH = 7.4): 2.031026
• Log P: 2.3831582
• 摩尔折射率: 104.1402 cm^3
• 极化性: 38.818424 Å^3
• 极化表面积: 70.59 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: 3.03
• LOG S: -4.42
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6