2-[6-hydroxy-4-(2-methanesulfonylethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

• ChemBase编号: 644266
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: c1(N2CC(CN(CCS(=O)(=O)C)CC2)O)c(C(=O)N)cccn1
• Canonical SMILES: OC1CN(CCN(C1)c1ncccc1C(=O)N)CCS(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S/c1-23(21,22)8-7-17-5-6-18(10-11(19)9-17)14-12(13(15)20)3-2-4-16-14/h2-4,11,19H,5-10H2,1H3,(H2,15,20)
• InChIKey: JIKQAOOXZLVXOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(2-methanesulfonylethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[6-hydroxy-4-(2-methanesulfonylethyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
• 别名: 2-{6-hydroxy-4-[2-(methylsulfonyl)ethyl]-1,4-diazepan-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.670384
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.494758
• LogD (pH = 7.4): -1.8157165
• Log P: -1.7948078
• 摩尔折射率: 87.8016 cm^3
• 极化性: 33.825794 Å^3
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.43
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 5