6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-methyl-1,3-benzothiazol-2-amine

• ChemBase编号: 829959
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H15N5OS/c1-8-4-9(5-12-13(8)19-15(16)22-12)14(21)20-3-2-10-11(6-20)18-7-17-10/h4-5,7H,2-3,6H2,1H3,(H2,16,19)(H,17,18)
• InChIKey: JRJQXGXMGXENAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63601047
• LogD (pH = 7.4): 1.1817955
• Log P: 1.1988728
• 摩尔折射率: 85.5581 cm^3
• 极化性: 32.55791 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.86
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 1