2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}acetamide

• ChemBase编号: 817025
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12=NCCn1c(cs2)CNC(=O)CC1N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H25N5O2S/c23-15(20-10-13-11-25-17-19-6-8-22(13)17)9-14-16(24)18-5-7-21(14)12-3-1-2-4-12/h11-12,14H,1-10H2,(H,18,24)(H,20,23)
• InChIKey: BGGXWMWYINCLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.014897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.945056
• LogD (pH = 7.4): -0.7392187
• Log P: -0.3245465
• 摩尔折射率: 98.7965 cm^3
• 极化性: 37.812836 Å^3
• 极化表面积: 77.04 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: 2
• Log P: -0.71
• LOG S: -2.56
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5