N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 541099
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cc(C)nc3c2cc(C)cc3)nc(c1)C
• InChI: InChI=1S/C19H20N4O/c1-11-5-6-17-15(7-11)16(9-14(4)21-17)19(24)20-10-18-22-12(2)8-13(3)23-18/h5-9H,10H2,1-4H3,(H,20,24)
• InChIKey: NEBJUKHFCMMDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,6-dimethylquinoline-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.508339
• Log P: 2.5084121
• 摩尔折射率: 93.5577 cm^3
• 极化性: 36.487198 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.919478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5026243

Provided by Chembridge

• Log P: 2.67
• LOG S: -3.82
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1