N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 532330
• 分子式: C34H38N6O3
• 平均质量: 578.70392
• 单一同位素质量: 578.30053911
• SMILES: c1(c(=O)n2c(nc1)cccc2)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)c1cnc2n(c1=O)cccc2)CCC1=CCCCC1
• InChI: InChI=1S/C34H38N6O3/c1-24-11-12-30-27(20-24)21-28(32(36-30)38-18-16-37(17-19-38)25(2)41)23-39(15-13-26-8-4-3-5-9-26)33(42)29-22-35-31-10-6-7-14-40(31)34(29)43/h6-8,10-12,14,20-22H,3-5,9,13,15-19,23H2,1-2H3
• InChIKey: LSHPZVVUMFTWLR-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]-4-oxo-4H-pyrido[1,2-a]pyrimidine-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]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6586764
• LogD (pH = 7.4): 4.006134
• Log P: 4.013102
• 摩尔折射率: 170.5305 cm^3
• 极化性: 64.507515 Å^3
• 极化表面积: 89.42 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -5.64
• 极化表面积: 91.12 Å^2
• 可自由旋转的化学键: 7