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

• ChemBase编号: 507458
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: N1(C(=O)CN(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H17N5O4/c1-11-9-23(14-5-3-2-4-12(14)7-19)16(25)10-22(11)15(24)6-13-8-20-18(27)21-17(13)26/h2-5,8,11H,6,9-10H2,1H3,(H2,20,21,26,27)
• InChIKey: BTPWYKUNOUSNIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81753534
• LogD (pH = 7.4): -0.81978774
• Log P: -0.81750655
• 摩尔折射率: 93.8576 cm^3
• 极化性: 35.64709 Å^3
• 极化表面积: 122.61 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: 2
• Log P: 0.26
• LOG S: -3.67
• 极化表面积: 130.13 Å^2
• 可自由旋转的化学键: 3