4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 338141
• 分子式: C23H25N7O3S
• 平均质量: 479.5547
• 单一同位素质量: 479.1739587
• SMILES: c12nc(CC(=O)N3CC(=O)N(Cc4cn(nc4)C)CC(C3)OCc3ccncc3)cn1ccs2
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C23H25N7O3S/c1-27-10-18(9-25-27)11-29-13-20(33-16-17-2-4-24-5-3-17)14-30(15-22(29)32)21(31)8-19-12-28-6-7-34-23(28)26-19/h2-7,9-10,12,20H,8,11,13-16H2,1H3
• InChIKey: IEAMHQUTXJSASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.39984
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.042014707
• LogD (pH = 7.4): 0.074346796
• Log P: 0.07605218
• 摩尔折射率: 148.4802 cm^3
• 极化性: 47.860527 Å^3
• 极化表面积: 97.86 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: 8
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.89
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7