4-[4-(2,6-dimethylquinoline-4-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 817723
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(N2CCN(C(=O)c3c4c(nc(c3)C)ccc(c4)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H24N6O/c1-13-4-5-18-16(10-13)17(11-14(2)23-18)20(28)27-8-6-26(7-9-27)19-12-15(3)24-21(22)25-19/h4-5,10-12H,6-9H2,1-3H3,(H2,22,24,25)
• InChIKey: APETUQUDBSRMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylquinoline-4-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2,6-dimethylquinoline-4-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(2,6-dimethylquinolin-4-yl)carbonyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.620996
• LogD (pH = 7.4): 1.7734606
• Log P: 2.4641016
• 摩尔折射率: 111.2481 cm^3
• 极化性: 41.785473 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 2.0
• LOG S: -3.65
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 2