6-ethyl-1,5-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 576505
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N5O2/c1-4-15-13(2)12-14(16(24)21(15)3)17(25)22-8-10-23(11-9-22)18-19-6-5-7-20-18/h5-7,12H,4,8-11H2,1-3H3
• InChIKey: PQHAUGNZKIXPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9275424
• LogD (pH = 7.4): 0.92963564
• Log P: 0.9296624
• 摩尔折射率: 98.4159 cm^3
• 极化性: 35.954914 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3