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

• ChemBase编号: 818752
• 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(c(cn2)C)CC)C1)CC1CCCCC1
• Canonical SMILES: CCc1nc(ncc1C)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H28N4O/c1-3-16-13(2)10-19-18(21-16)20-15-9-17(23)22(12-15)11-14-7-5-4-6-8-14/h10,14-15H,3-9,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: HJYWEJSNEFQQRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0261965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8924372
• LogD (pH = 7.4): 2.9044032
• Log P: 2.904558
• 摩尔折射率: 92.9675 cm^3
• 极化性: 35.056164 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: 3.49
• LOG S: -4.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5