1-cyclopropyl-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 737300
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(C(=O)CC(C1)CNc1c(c(ncn1)C)C)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1ncnc(c1C)C
• InChI: InChI=1S/C14H20N4O/c1-9-10(2)16-8-17-14(9)15-6-11-5-13(19)18(7-11)12-3-4-12/h8,11-12H,3-7H2,1-2H3,(H,15,16,17)
• InChIKey: DMPARYSAAKSYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[(5,6-dimethylpyrimidin-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): -0.19004881
• LogD (pH = 7.4): 0.34571254
• Log P: 0.35982198
• 摩尔折射率: 75.2683 cm^3
• 极化性: 27.698448 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.02
• LOG S: -1.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4