N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}propane-1-sulfonamide

• ChemBase编号: 471726
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(NCc1c(N2CCN(CCC2)C)nccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1cccnc1N1CCCN(CC1)C
• InChI: InChI=1S/C15H26N4O2S/c1-3-12-22(20,21)17-13-14-6-4-7-16-15(14)19-9-5-8-18(2)10-11-19/h4,6-7,17H,3,5,8-13H2,1-2H3
• InChIKey: HNQMLGUBGIPFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}propane-1-sulfonamide
• IUPAC传统名: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}propane-1-sulfonamide
• 别名: N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.697629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.079464
• LogD (pH = 7.4): -0.22838642
• Log P: 0.8363275
• 摩尔折射率: 90.4733 cm^3
• 极化性: 35.097347 Å^3
• 极化表面积: 65.54 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3