1-(cyclohexylmethyl)-4-{[5-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 863804
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CC(Nc2c(C(C)C)cncn2)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)Nc1ncncc1C(C)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)16-9-19-12-20-18(16)21-15-8-17(23)22(11-15)10-14-6-4-3-5-7-14/h9,12-15H,3-8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: MZNQDPSFQPSICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-{[5-(propan-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-[(5-isopropylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(cyclohexylmethyl)-4-[(5-isopropylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.715748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.570818
• LogD (pH = 7.4): 2.7176461
• Log P: 2.7199113
• 摩尔折射率: 93.2662 cm^3
• 极化性: 35.129623 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: 3.35
• LOG S: -4.37
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5