3-[(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase编号: 5220
• 分子式: C21H16N4OS
• 平均质量: 372.44294
• 单一同位素质量: 372.10448215
• SMILES: s1c(=O)n(c2c1cccc2)Cc1ccc(cc1)n1c(nc2c1ccnc2)C
• Canonical SMILES: Cc1nc2c(n1c1ccc(cc1)Cn1c(=O)sc3c1cccc3)ccnc2
• InChI: InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
• InChIKey: WUOLYUKMMRCXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC传统名: 3-[(4-{2-methylimidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-1,3-benzothiazol-2-one
• 别名: 3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE

登记号

• PubChem SID: 99444049; 160968649
• PubChem CID: 448793

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.112937
• LogD (pH = 7.4): 3.4367635
• Log P: 3.4434
• 摩尔折射率: 116.6239 cm^3
• 极化性: 42.639355 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -4.05
• 溶解度: 3.36e-02 g/l

详细说明

DrugBank - DB07578

Drug information: experimental