N-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-N-methylmethanesulfonamide

• ChemBase编号: 388871
• 分子式: C11H18N4O3S
• 平均质量: 286.35062
• 单一同位素质量: 286.10996146
• SMILES: S(=O)(=O)(N(CCC(=O)N1Cc2c([nH]cn2)CC1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H18N4O3S/c1-14(19(2,17)18)5-4-11(16)15-6-3-9-10(7-15)13-8-12-9/h8H,3-7H2,1-2H3,(H,12,13)
• InChIKey: QIFYMDAEEGUCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-N-methylmethanesulfonamide
• 别名: N-methyl-N-[3-oxo-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8451364
• LogD (pH = 7.4): -2.3305001
• Log P: -2.3138287
• 摩尔折射率: 70.6026 cm^3
• 极化性: 27.76952 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.88
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3