N-methyl-N-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}methanesulfonamide

• ChemBase编号: 720942
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)CCN(S(=O)(=O)C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H21N5O3S/c1-20(25(2,23)24)8-6-15(22)21-9-5-13-14(11-21)19-16(18-13)12-4-3-7-17-10-12/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: QUPGDJPHODKTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{3-oxo-3-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propyl}methanesulfonamide
• 别名: N-methyl-N-[3-oxo-3-(2-pyridin-3-yl-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: 11.449913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6757536
• LogD (pH = 7.4): -1.5093571
• Log P: -1.5067308
• 摩尔折射率: 103.5473 cm^3
• 极化性: 37.072746 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.26
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4