2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 679398
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c12=NCCCn1c(CC(=O)N1CCN(CCn3ncnc3)CC1)cs2
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)Cc1csc2=NCCCn12
• InChI: InChI=1S/C16H23N7OS/c24-15(10-14-11-25-16-18-2-1-3-23(14)16)21-7-4-20(5-8-21)6-9-22-13-17-12-19-22/h11-13H,1-10H2
• InChIKey: WWVMFVCVXCQHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3165693
• LogD (pH = 7.4): -1.1082989
• Log P: -0.9592243
• 摩尔折射率: 111.7631 cm^3
• 极化性: 37.25304 Å^3
• 极化表面积: 69.86 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: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -2.59
• 极化表面积: 69.86 Å^2
• 可自由旋转的化学键: 5