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

• ChemBase编号: 651749
• 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)CNc1ncc(cn1)CC)C1CC1
• Canonical SMILES: CCc1cnc(nc1)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C14H20N4O/c1-2-10-6-15-14(16-7-10)17-8-11-5-13(19)18(9-11)12-3-4-12/h6-7,11-12H,2-5,8-9H2,1H3,(H,15,16,17)
• InChIKey: PQHZXZOPYYJMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.326061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7552807
• LogD (pH = 7.4): 0.75732285
• Log P: 0.75734895
• 摩尔折射率: 74.9103 cm^3
• 极化性: 27.777573 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: 0.98
• LOG S: -1.94
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5