N-[(2-aminopyridin-3-yl)methyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 352474
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(NCc1c(nccc1)N)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1N)N1CCNCC1
• InChI: InChI=1S/C17H21N5O3S/c18-16-14(4-2-6-20-16)12-21-26(24,25)15-5-1-3-13(11-15)17(23)22-9-7-19-8-10-22/h1-6,11,19,21H,7-10,12H2,(H2,18,20)
• InChIKey: ZKFSMXGAOUSWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyridin-3-yl)methyl]-3-(piperazine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(2-aminopyridin-3-yl)methyl]-3-(piperazine-1-carbonyl)benzenesulfonamide
• 别名: N-[(2-aminopyridin-3-yl)methyl]-3-(piperazin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.870729
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3925803
• LogD (pH = 7.4): -0.7798136
• Log P: -0.16265102
• 摩尔折射率: 100.2094 cm^3
• 极化性: 38.309593 Å^3
• 极化表面积: 117.42 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: 3
• Log P: -0.81
• LOG S: -2.56
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 4