N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide

• ChemBase编号: 532320
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(nc(c1)C)cc(cc2C)C)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2cc(C)nc3c2c(C)cc(c3)C)nc(n1)C
• InChI: InChI=1S/C20H22N4O2/c1-11-7-12(2)19-16(9-13(3)22-17(19)8-11)20(26)21-6-5-15-10-18(25)24-14(4)23-15/h7-10H,5-6H2,1-4H3,(H,21,26)(H,23,24,25)
• InChIKey: YBJRSBUMWHBITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2,5,7-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3152037
• LogD (pH = 7.4): 3.3447943
• Log P: 3.3451962
• 摩尔折射率: 101.0012 cm^3
• 极化性: 38.925457 Å^3
• 极化表面积: 88.0 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: 3.75
• LOG S: -4.96
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4