1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 742621
• 分子式: C23H24N6OS
• 平均质量: 432.54126
• 单一同位素质量: 432.17323042
• SMILES: n12c(C(=O)N3CCN(c4ncccn4)CCC3)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C23H24N6OS/c1-16-5-6-17(2)18(13-16)19-14-29-20(15-31-23(29)26-19)21(30)27-9-4-10-28(12-11-27)22-24-7-3-8-25-22/h3,5-8,13-15H,4,9-12H2,1-2H3
• InChIKey: IEICRDPWGMINFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[6-(2,5-dimethylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 6-(2,5-dimethylphenyl)-3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6208827
• LogD (pH = 7.4): 3.6245906
• Log P: 3.6246378
• 摩尔折射率: 135.1326 cm^3
• 极化性: 46.71411 Å^3
• 极化表面积: 66.63 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -6.47
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3