N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 551969
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCc1cc(ncn1)O)c2
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H15N5O2/c1-9-10(2)21-14-5-11(3-4-13(14)20-9)16(23)17-7-12-6-15(22)19-8-18-12/h3-6,8H,7H2,1-2H3,(H,17,23)(H,18,19,22)
• InChIKey: RGSHOTKVSHUGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(6-hydroxy-4-pyrimidinyl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.682612
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8093834
• LogD (pH = 7.4): 0.8094386
• Log P: 0.80946195
• 摩尔折射率: 83.6576 cm^3
• 极化性: 32.667603 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.47
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 3