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

• ChemBase编号: 536328
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCC(C1)(CCC=C(C)C)C)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)6-5-9-19(4)10-7-18(24)22(13-19)11-8-16-20-15(3)12-17(23)21-16/h6,12H,5,7-11,13H2,1-4H3,(H,20,21,23)
• InChIKey: HGZDJLZZMGLUQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.246949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1225336
• LogD (pH = 7.4): 2.1172228
• Log P: 2.122654
• 摩尔折射率: 97.737 cm^3
• 极化性: 36.92675 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 3.31
• LOG S: -5.25
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6