(1-methanesulfonylpropan-2-yl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 857386
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(CC(NCc1c(N2CCN(c3ncccc3)CC2)nccc1)C)C
• Canonical SMILES: CC(CS(=O)(=O)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H27N5O2S/c1-16(15-27(2,25)26)22-14-17-6-5-9-21-19(17)24-12-10-23(11-13-24)18-7-3-4-8-20-18/h3-9,16,22H,10-15H2,1-2H3
• InChIKey: JXTAOBIKFWSRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methanesulfonylpropan-2-yl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: (1-methanesulfonylpropan-2-yl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-(methylsulfonyl)-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7447789
• LogD (pH = 7.4): 0.7804906
• Log P: 1.2277161
• 摩尔折射率: 109.0826 cm^3
• 极化性: 41.951378 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.38
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7