2,3-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase编号: 392719
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)nc(c(n3)C)C)[nH]c(=O)c1
• InChI: InChI=1S/C18H19N5O2/c1-10-8-17(24)23-16(20-10)6-7-19-18(25)13-4-5-14-15(9-13)22-12(3)11(2)21-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,25)(H,20,23,24)
• InChIKey: HPRLNDOESFIRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.247032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26730672
• LogD (pH = 7.4): 0.2620351
• Log P: 0.2674656
• 摩尔折射率: 93.9176 cm^3
• 极化性: 36.271664 Å^3
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.36
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 4