3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 384553
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1CS(=O)(=O)CCC1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1CCCS(=O)(=O)C1
• InChI: InChI=1S/C19H23N3O4S/c1-26-15-6-2-4-13(10-15)18-20-16-7-8-22(11-17(16)21-18)19(23)14-5-3-9-27(24,25)12-14/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,20,21)
• InChIKey: OWGZMJOOSFIMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)carbonyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05775837
• LogD (pH = 7.4): 0.1549927
• Log P: 0.15859644
• 摩尔折射率: 112.118 cm^3
• 极化性: 40.44453 Å^3
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.66
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 3