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

• ChemBase编号: 739596
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(NCC(=O)NCc1c(N2CCN(CCC2)C)nccc1)C
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-19-7-4-8-20(10-9-19)15-13(5-3-6-16-15)11-17-14(21)12-18-24(2,22)23/h3,5-6,18H,4,7-12H2,1-2H3,(H,17,21)
• InChIKey: IRQSYOSMBJBEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-methanesulfonamido-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: N~1~-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.157835
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.218049
• LogD (pH = 7.4): -2.3664632
• Log P: -1.4291707
• 摩尔折射率: 93.8804 cm^3
• 极化性: 36.351322 Å^3
• 极化表面积: 94.64 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: 2
• Log P: -1.21
• LOG S: -2.07
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5