5-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 679050
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)CCc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)5-4-8-18(3)9-6-15(22)21(12-18)10-7-14-11-19-17(24)20-16(14)23/h5,11H,4,6-10,12H2,1-3H3,(H2,19,20,23,24)
• InChIKey: BVGJALFHUQWIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[5-methyl-5-(4-methylpent-3-en-1-yl)-2-oxopiperidin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.721621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5580239
• LogD (pH = 7.4): 1.5560076
• Log P: 1.55805
• 摩尔折射率: 93.0227 cm^3
• 极化性: 35.584007 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.18
• LOG S: -4.1
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6