2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-N,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 448766
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N(CC)C)c2c(nc(c1)c1cnc(nc1)C1CC1)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C22H24N4O/c1-5-26(4)22(27)18-10-19(16-11-23-21(24-12-16)15-7-8-15)25-20-14(3)13(2)6-9-17(18)20/h6,9-12,15H,5,7-8H2,1-4H3
• InChIKey: OTMCDKMNFLVXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-N,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-N,7,8-trimethylquinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N-ethyl-N,7,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.066321
• LogD (pH = 7.4): 4.066446
• Log P: 4.0664473
• 摩尔折射率: 107.1342 cm^3
• 极化性: 42.769936 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.43
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4