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

• ChemBase编号: 495101
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(CCC)C)cccn1
• Canonical SMILES: CCCC(NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C20H29N5/c1-3-7-17(2)23-16-18-8-6-11-22-20(18)25-14-12-24(13-15-25)19-9-4-5-10-21-19/h4-6,8-11,17,23H,3,7,12-16H2,1-2H3
• InChIKey: JDTFCQSYIOCVGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.02
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.75

JChem

• 摩尔折射率: 104.8888 cm^3
• 极化性: 39.629738 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17279342
• LogD (pH = 7.4): 1.9338623
• Log P: 3.8719225