benzyl(cyclobutylmethyl){[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 472686
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ccccc1)CC1CCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN(Cc1ccccc1)CC1CCC1)ccs2
• InChI: InChI=1S/C25H33N5OS/c1-27-11-6-12-29(14-13-27)24(31)23-22(30-15-16-32-25(30)26-23)19-28(18-21-9-5-10-21)17-20-7-3-2-4-8-20/h2-4,7-8,15-16,21H,5-6,9-14,17-19H2,1H3
• InChIKey: DLDZONVZKIIOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclobutylmethyl){[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: benzyl(cyclobutylmethyl){[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-benzyl-1-cyclobutyl-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5385443
• LogD (pH = 7.4): 1.9152129
• Log P: 3.1951897
• 摩尔折射率: 142.5035 cm^3
• 极化性: 49.936028 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -2.36
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7