N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 756317
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(N2CCN(CC2)C)nc1
• Canonical SMILES: CN1CCN(CC1)c1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H24N6O/c1-25(2)20(28)17-12-19(24-18-7-5-4-6-16(17)18)15-13-22-21(23-14-15)27-10-8-26(3)9-11-27/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: BUFBNSCOBSFHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N-dimethyl-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4634939
• LogD (pH = 7.4): 1.9572034
• Log P: 2.1724076
• 摩尔折射率: 110.7043 cm^3
• 极化性: 43.80344 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.6
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3