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

• ChemBase编号: 362040
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CCC(CC2)C)c2c(nc(c1)c1cncnc1)c(c(cc2)C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1
• InChI: InChI=1S/C22H24N4O/c1-14-6-8-26(9-7-14)22(27)19-10-20(17-11-23-13-24-12-17)25-21-16(3)15(2)4-5-18(19)21/h4-5,10-14H,6-9H2,1-3H3
• InChIKey: JIXJRTPYHYZPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(4-methylpiperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(4-methylpiperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• 别名: 7,8-dimethyl-4-[(4-methylpiperidin-1-yl)carbonyl]-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): 3.702606
• LogD (pH = 7.4): 3.702685
• Log P: 3.7026863
• 摩尔折射率: 107.0526 cm^3
• 极化性: 42.852524 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: 3.28
• LOG S: -4.63
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2