4-(4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazin-1-yl)quinazoline

• ChemBase编号: 774630
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCN(CC1)c1ncnc3c1cccc3)ccs2
• InChI: InChI=1S/C19H18N6OS/c1-13-16(25-10-11-27-19(25)22-13)18(26)24-8-6-23(7-9-24)17-14-4-2-3-5-15(14)20-12-21-17/h2-5,10-12H,6-9H2,1H3
• InChIKey: GNSKQXHHAMTNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 4-(4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazin-1-yl)quinazoline
• 别名: 4-{4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.859829
• LogD (pH = 7.4): 1.9262125
• Log P: 1.9271286
• 摩尔折射率: 116.4578 cm^3
• 极化性: 39.67144 Å^3
• 极化表面积: 66.63 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: 0
• Log P: 2.32
• LOG S: -5.05
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2