2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 741756
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: n1c(sc2c1CCCC2)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: C1CCc2c(C1)sc(n2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H18N4S/c1-2-4-13-11(3-1)17-14(19-13)8-18-6-5-10-12(7-18)16-9-15-10/h9H,1-8H2,(H,15,16)
• InChIKey: KLYGTYGGPZJWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6343887
• LogD (pH = 7.4): 1.4569011
• Log P: 1.5238745
• 摩尔折射率: 76.4753 cm^3
• 极化性: 29.074015 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.36
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2