7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(piperidine-1-carbonyl)quinoline

• ChemBase编号: 835080
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CCCCC2)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1ncc(cn1)c1cc(C(=O)N2CCCCC2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H24N4O/c1-14-7-8-18-19(22(27)26-9-5-4-6-10-26)11-20(25-21(18)15(14)2)17-12-23-16(3)24-13-17/h7-8,11-13H,4-6,9-10H2,1-3H3
• InChIKey: NTBFOCAUWGECDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(piperidine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(piperidine-1-carbonyl)quinoline
• 别名: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(piperidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7965963
• LogD (pH = 7.4): 3.7967765
• Log P: 3.796779
• 摩尔折射率: 107.1284 cm^3
• 极化性: 42.770657 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: 3.26
• LOG S: -4.61
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2