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

• ChemBase编号: 397969
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCCC1=O)C
• InChI: InChI=1S/C16H24N4O/c1-3-13-11-17-12(2)18-16(13)19-9-6-14(7-10-19)20-8-4-5-15(20)21/h11,14H,3-10H2,1-2H3
• InChIKey: LDORMNGSDLCOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.168118
• LogD (pH = 7.4): 1.8118244
• Log P: 1.8318385
• 摩尔折射率: 84.3486 cm^3
• 极化性: 31.37422 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3