2-[2-(dimethylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 778077
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(C(=O)NC2CN(CCC2)C)cc(nc2c1cccc2)c1cnc(nc1)N(C)C
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1cc(nc2c1cccc2)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C22H26N6O/c1-27(2)22-23-12-15(13-24-22)20-11-18(17-8-4-5-9-19(17)26-20)21(29)25-16-7-6-10-28(3)14-16/h4-5,8-9,11-13,16H,6-7,10,14H2,1-3H3,(H,25,29)
• InChIKey: JDKBBELKZDJCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide
• 别名: 2-[2-(dimethylamino)pyrimidin-5-yl]-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3011875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.094330646
• LogD (pH = 7.4): 1.8614229
• Log P: 2.5858212
• 摩尔折射率: 114.9878 cm^3
• 极化性: 45.64946 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.75
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4