N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 466623
• 分子式: C16H22N8OS
• 平均质量: 374.46388
• 单一同位素质量: 374.16372836
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H22N8OS/c1-12-2-4-22(5-3-12)10-14-19-20-21-24(14)11-15(25)17-8-13-9-23-6-7-26-16(23)18-13/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,17,25)
• InChIKey: DULDCVYWARZBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.952464
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93402505
• LogD (pH = 7.4): -0.0160788
• Log P: 0.025326846
• 摩尔折射率: 122.4432 cm^3
• 极化性: 37.135166 Å^3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.53
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 6