3-{4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 434915
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(=O)N(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H17N5O4/c1-12-9-22(18(27)20-17(12)26)10-15(24)21-5-6-23(16(25)11-21)14-4-2-3-13(7-14)8-19/h2-4,7,9H,5-6,10-11H2,1H3,(H,20,26,27)
• InChIKey: CHCBBTJLUGRMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 3-{4-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 3-{4-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.001402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65676266
• LogD (pH = 7.4): -0.6578227
• Log P: -0.65674907
• 摩尔折射率: 94.1537 cm^3
• 极化性: 35.645367 Å^3
• 极化表面积: 113.82 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.38
• 极化表面积: 119.27 Å^2
• 可自由旋转的化学键: 3