N,N,3,6-tetramethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 499074
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)c1ccccc1)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(C)C)c(c(n2)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C24H22N4O/c1-15-10-11-20-19(12-15)21(24(29)28(3)4)16(2)22(27-20)18-13-25-23(26-14-18)17-8-6-5-7-9-17/h5-14H,1-4H3
• InChIKey: RHFZEYXPXZFLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,3,6-tetramethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N,3,6-tetramethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,N,3,6-tetramethyl-2-(2-phenylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8446565
• LogD (pH = 7.4): 4.844804
• Log P: 4.8448057
• 摩尔折射率: 125.7731 cm^3
• 极化性: 46.557095 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 3.42
• LOG S: -4.91
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3