1-(cyclohexylmethyl)-4-[(5-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 387518
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CC)C)C1)CC1CCCCC1
• Canonical SMILES: CCc1cnc(nc1NC1CC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C18H28N4O/c1-3-15-10-19-13(2)20-18(15)21-16-9-17(23)22(12-16)11-14-7-5-4-6-8-14/h10,14,16H,3-9,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: SHRWMPFDKXMQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.130991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2407055
• LogD (pH = 7.4): 2.929906
• Log P: 2.953339
• 摩尔折射率: 93.342 cm^3
• 极化性: 35.053787 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: 3.29
• LOG S: -4.32
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5