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

• ChemBase编号: 538635
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H21N5O2/c1-11-9-12(2)24(19(26)21-11)8-7-20-18(25)15-5-6-16-17(10-15)23-14(4)13(3)22-16/h5-6,9-10H,7-8H2,1-4H3,(H,20,25)
• InChIKey: DGSLEYKOIIEFTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.796084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49995023
• LogD (pH = 7.4): 0.5000266
• Log P: 0.50002754
• 摩尔折射率: 98.9106 cm^3
• 极化性: 38.112225 Å^3
• 极化表面积: 87.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.26
• 极化表面积: 89.77 Å^2