1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-3-methylpiperidine-3-carbonitrile

• ChemBase编号: 644267
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H18N4O3/c1-14(9-15)5-2-6-18(10-14)12(20)4-8-17-7-3-11(19)16-13(17)21/h3,7H,2,4-6,8,10H2,1H3,(H,16,19,21)
• InChIKey: NFGPFDAECWBJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-3-methylpiperidine-3-carbonitrile
• IUPAC传统名: 1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-3-methylpiperidine-3-carbonitrile
• 别名: 1-[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]-3-methylpiperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.162031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43332177
• LogD (pH = 7.4): -0.44059017
• Log P: -0.4332281
• 摩尔折射率: 74.9738 cm^3
• 极化性: 28.381796 Å^3
• 极化表面积: 93.51 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: 1
• Log P: -0.96
• LOG S: -2.07
• 极化表面积: 98.96 Å^2
• 可自由旋转的化学键: 3