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

• ChemBase编号: 582812
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)c(c(cc2)C)C)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1
• InChI: InChI=1S/C22H24N4O/c1-14-7-8-18-19(22(27)26-9-5-4-6-15(26)2)10-20(25-21(18)16(14)3)17-11-23-13-24-12-17/h7-8,10-13,15H,4-6,9H2,1-3H3
• InChIKey: XETBRKIFQZPCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-4-(2-methylpiperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(2-methylpiperidine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• 别名: 7,8-dimethyl-4-[(2-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): 3.8321629
• LogD (pH = 7.4): 3.832241
• Log P: 3.8322423
• 摩尔折射率: 106.9228 cm^3
• 极化性: 42.852512 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