4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 854212
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cncnc1)N1CCC(C1)(C)C
• InChI: InChI=1S/C22H24N4O/c1-14-5-6-17-18(21(27)26-8-7-22(3,4)12-26)9-19(25-20(17)15(14)2)16-10-23-13-24-11-16/h5-6,9-11,13H,7-8,12H2,1-4H3
• InChIKey: AEDMCDVGYYUUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-7,8-dimethyl-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7139919
• LogD (pH = 7.4): 3.714071
• Log P: 3.7140722
• 摩尔折射率: 106.7727 cm^3
• 极化性: 42.85252 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.6
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2