3-(1H-imidazol-4-ylmethyl)-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazin-2-one

• ChemBase编号: 733752
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2nc[nH]c2)n2c(nc1C)scc2
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C15H16N6O2S/c1-9-12(21-4-5-24-15(21)19-9)14(23)20-3-2-17-13(22)11(20)6-10-7-16-8-18-10/h4-5,7-8,11H,2-3,6H2,1H3,(H,16,18)(H,17,22)
• InChIKey: NXABWGYOYLAQOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.932209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7807962
• LogD (pH = 7.4): -1.0480142
• Log P: -0.9977497
• 摩尔折射率: 99.1776 cm^3
• 极化性: 32.80743 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.45
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 3