2-ethyl-6-methyl-5-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 693898
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-3-15-19-12(2)14(18(25)20-15)10-17(24)21-8-4-6-13(11-21)22-9-5-7-16(22)23/h13H,3-11H2,1-2H3,(H,19,20,25)
• InChIKey: IQXFLYSQDPWCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-5-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-methyl-5-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-methyl-5-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5081745
• LogD (pH = 7.4): -0.5142971
• Log P: -0.50808215
• 摩尔折射率: 94.4316 cm^3
• 极化性: 35.851376 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.19
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4