3-(N-methylmethanesulfonamido)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 618829
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N(CCC(=O)NCc1c(N2CCN(CC2)C)nccc1)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H27N5O3S/c1-19-9-11-21(12-10-19)16-14(5-4-7-17-16)13-18-15(22)6-8-20(2)25(3,23)24/h4-5,7H,6,8-13H2,1-3H3,(H,18,22)
• InChIKey: NIJMVHMGIWTKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(N-methylmethanesulfonamido)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(N-methylmethanesulfonamido)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: N~3~-methyl-N~1~-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.204959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8952293
• LogD (pH = 7.4): -1.2089068
• Log P: -0.89974624
• 摩尔折射率: 98.6111 cm^3
• 极化性: 38.184067 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.63
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6