N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 464192
• 分子式: C33H41N5O3
• 平均质量: 555.71034
• 单一同位素质量: 555.3209402
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)cc(cc2)C)N1CCN(C(=O)C)CC1)CCC1=CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)c1cc(C)c([nH]c1=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C33H41N5O3/c1-22-10-11-30-27(18-22)20-28(31(35-30)37-16-14-36(15-17-37)25(4)39)21-38(13-12-26-8-6-5-7-9-26)33(41)29-19-23(2)24(3)34-32(29)40/h8,10-11,18-20H,5-7,9,12-17,21H2,1-4H3,(H,34,40)
• InChIKey: DHBRQMAJNUGRHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5829048
• LogD (pH = 7.4): 3.9302676
• Log P: 3.9373317
• 摩尔折射率: 165.7478 cm^3
• 极化性: 62.912453 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.2
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 7