2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 456373
• 分子式: C27H33N5O3S2
• 平均质量: 539.71262
• 单一同位素质量: 539.20248194
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)SC)N1CCOCC1)CCCN1C(=O)CCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C27H33N5O3S2/c1-19-28-24(18-37-19)27(34)32(10-4-9-30-8-3-5-25(30)33)17-21-15-20-6-7-22(36-2)16-23(20)29-26(21)31-11-13-35-14-12-31/h6-7,15-16,18H,3-5,8-14,17H2,1-2H3
• InChIKey: ZUIZPRHHPOCXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8356457
• LogD (pH = 7.4): 2.9638777
• Log P: 2.9657934
• 摩尔折射率: 149.3673 cm^3
• 极化性: 57.482464 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.02
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8