2-benzyl-5-formamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 335655
• 分子式: C23H22N6O2S
• 平均质量: 446.52478
• 单一同位素质量: 446.15249497
• SMILES: c1(nc2c(c(C(=O)NCc3nc4n(c3)CCS4)cc(c2)NC=O)n1C)Cc1ccccc1
• Canonical SMILES: O=CNc1cc(C(=O)NCc2nc3n(c2)CCS3)c2c(c1)nc(n2C)Cc1ccccc1
• InChI: InChI=1S/C23H22N6O2S/c1-28-20(9-15-5-3-2-4-6-15)27-19-11-16(25-14-30)10-18(21(19)28)22(31)24-12-17-13-29-7-8-32-23(29)26-17/h2-6,10-11,13-14H,7-9,12H2,1H3,(H,24,31)(H,25,30)
• InChIKey: YEKUJMADEUKOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-5-formamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-6-formamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(formylamino)-1-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3444011
• LogD (pH = 7.4): 2.4941738
• Log P: 2.4963205
• 摩尔折射率: 125.7837 cm^3
• 极化性: 47.822742 Å^3
• 极化表面积: 93.84 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: 2
• Log P: 2.91
• LOG S: -6.36
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6