1-methanesulfonyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 595130
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c(N3CCN(CC3)C)nccc2)CCC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O3S/c1-20-9-11-21(12-10-20)16-14(5-3-7-18-16)13-19-17(23)15-6-4-8-22(15)26(2,24)25/h3,5,7,15H,4,6,8-13H2,1-2H3,(H,19,23)
• InChIKey: KYLLCNJCZNBTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: 1-methanesulfonyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.861763
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.514486
• LogD (pH = 7.4): -0.8281651
• Log P: -0.51900524
• 摩尔折射率: 101.198 cm^3
• 极化性: 39.300003 Å^3
• 极化表面积: 85.85 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: -0.92
• LOG S: -2.51
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4