6-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 480391
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N1CCC(c3nc(ncc3)N)CC1)cc2
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C18H18N6O3/c19-18-20-6-3-12(23-18)10-4-7-24(8-5-10)17(27)11-1-2-13-14(9-11)22-16(26)15(25)21-13/h1-3,6,9-10H,4-5,7-8H2,(H,21,25)(H,22,26)(H2,19,20,23)
• InChIKey: YJTDCOCHKUSBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.029831
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.25407815
• LogD (pH = 7.4): 0.25601733
• Log P: 0.2570209
• 摩尔折射率: 101.5054 cm^3
• 极化性: 36.01506 Å^3
• 极化表面积: 130.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.13
• LOG S: -2.22
• 极化表面积: 137.83 Å^2
• 可自由旋转的化学键: 2