4,6-dimethyl-1-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 642891
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(=O)n(c(cc(n1)C)C)CCN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)7-6-9-20(5)10-8-18(24)22(14-20)11-12-23-17(4)13-16(3)21-19(23)25/h7,13H,6,8-12,14H2,1-5H3
• InChIKey: YXRZYERDJMDUIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.355215
• LogD (pH = 7.4): 2.3552158
• Log P: 2.3552158
• 摩尔折射率: 102.73 cm^3
• 极化性: 38.76797 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6