N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase编号: 516096
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CNC(=O)c2c(C)c(C)nc3c2cc(C)cc3)nc(c1)C
• InChI: InChI=1S/C20H22N4O/c1-11-6-7-17-16(8-11)19(14(4)15(5)24-17)20(25)21-10-18-22-12(2)9-13(3)23-18/h6-9H,10H2,1-5H3,(H,21,25)
• InChIKey: CDSTYCABTRADRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2242565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9950469
• LogD (pH = 7.4): 3.0080507
• Log P: 3.008219
• 摩尔折射率: 98.5989 cm^3
• 极化性: 38.25249 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.31
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3