N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 520558
• 分子式: C18H22N6O4
• 平均质量: 386.40508
• 单一同位素质量: 386.17025321
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H22N6O4/c1-13(25)22-7-9-23(10-8-22)17-14(3-2-5-19-17)11-20-16(27)12-24-6-4-15(26)21-18(24)28/h2-6H,7-12H2,1H3,(H,20,27)(H,21,26,28)
• InChIKey: AFAOMTBCNAIVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.746946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1333897
• LogD (pH = 7.4): -1.4785273
• Log P: -1.4535822
• 摩尔折射率: 101.1886 cm^3
• 极化性: 37.761597 Å^3
• 极化表面积: 114.95 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: 5
• 质子供体: 2
• Log P: -2.47
• LOG S: -1.22
• 极化表面积: 120.4 Å^2
• 可自由旋转的化学键: 5