1-cyclopentyl-4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 543250
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CC(C1)CNc1nc(ncc1CC)C)C1CCCC1
• Canonical SMILES: CCc1cnc(nc1NCC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C17H26N4O/c1-3-14-10-18-12(2)20-17(14)19-9-13-8-16(22)21(11-13)15-6-4-5-7-15/h10,13,15H,3-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: RXQXPGAATAKHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3946043
• LogD (pH = 7.4): 2.1149704
• Log P: 2.1405988
• 摩尔折射率: 89.1042 cm^3
• 极化性: 33.21394 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: 1.98
• LOG S: -3.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5