N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 319000
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCCc1nc(cc(n1)O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCc1nc(O)cc(n1)O)c(c(n2)C)C
• InChI: InChI=1S/C19H20N4O3/c1-10-4-5-14-13(8-10)18(11(2)12(3)21-14)19(26)20-7-6-15-22-16(24)9-17(25)23-15/h4-5,8-9H,6-7H2,1-3H3,(H,20,26)(H2,22,23,24,25)
• InChIKey: SNHCCXWAXMWTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2,3,6-trimethylquinoline-4-carboxamide
• 别名: N-[2-(4,6-dihydroxy-2-pyrimidinyl)ethyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.81
• LOG S: -2.46
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 3

JChem

• 摩尔折射率: 98.7041 cm^3
• 极化性: 37.76937 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.491264
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4781008
• LogD (pH = 7.4): 3.4911878
• Log P: 3.4913929