5-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 824472
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C(C=CC1)CCCC)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H21N3O3/c1-3-4-6-12-7-5-8-18(12)13(19)9-11-10-16-15(21)17(2)14(11)20/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H,16,21)
• InChIKey: JOVYMEIJLJQQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(2-butyl-2,5-dihydropyrrol-1-yl)-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.557852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7125937
• LogD (pH = 7.4): 0.71229905
• Log P: 0.7125974
• 摩尔折射率: 79.5995 cm^3
• 极化性: 30.078526 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.19
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 5