1-tert-butyl-4-{[methyl(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 585542
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CC(C1)CN(c1nc(nc(c1)C)CCC)C)C(C)(C)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N(CC1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H30N4O/c1-7-8-15-19-13(2)9-16(20-15)21(6)11-14-10-17(23)22(12-14)18(3,4)5/h9,14H,7-8,10-12H2,1-6H3
• InChIKey: TVZVNYIMRPLDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{[methyl(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{[methyl(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[methyl(6-methyl-2-propylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4613742
• LogD (pH = 7.4): 2.6719642
• Log P: 2.775238
• 摩尔折射率: 94.9086 cm^3
• 极化性: 35.77925 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.46
• LOG S: -3.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6