N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 674309
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1scnc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H27N5O2S/c1-16-3-4-18-12-19(14-29(20-5-6-20)24(31)22-13-25-15-32-22)23(26-21(18)11-16)28-9-7-27(8-10-28)17(2)30/h3-4,11-13,15,20H,5-10,14H2,1-2H3
• InChIKey: TXNIVCRFSKRDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1954978
• LogD (pH = 7.4): 2.687879
• Log P: 2.7000995
• 摩尔折射率: 125.772 cm^3
• 极化性: 48.22325 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.58
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5