1-cyclopentyl-4-{[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 417443
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc(cc(n1)C)C)N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H26N4O/c1-12-8-13(2)19-17(18-12)20(3)10-14-9-16(22)21(11-14)15-6-4-5-7-15/h8,14-15H,4-7,9-11H2,1-3H3
• InChIKey: SKLUWBSCXVGFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[(4,6-dimethylpyrimidin-2-yl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(4,6-dimethylpyrimidin-2-yl)(methyl)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): 1.4610498
• LogD (pH = 7.4): 1.584668
• Log P: 1.5865023
• 摩尔折射率: 87.8879 cm^3
• 极化性: 33.215553 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4