N-ethyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 318845
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: N1(c2ccncc2)CCN(Cc2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H22N6/c1-2-18-16-19-11-14(12-20-16)13-21-7-9-22(10-8-21)15-3-5-17-6-4-15/h3-6,11-12H,2,7-10,13H2,1H3,(H,18,19,20)
• InChIKey: SUXBGFCFCGCVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1982093
• LogD (pH = 7.4): 0.103603885
• Log P: 1.0200717
• 摩尔折射率: 90.5451 cm^3
• 极化性: 33.19368 Å^3
• 极化表面积: 57.18 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.09
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5