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

• ChemBase编号: 771103
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c1(N2CCN(Cc3cnc(nc3)NCCC)CC2)ncccn1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H23N7/c1-2-4-17-15-20-11-14(12-21-15)13-22-7-9-23(10-8-22)16-18-5-3-6-19-16/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,17,20,21)
• InChIKey: KRCJFSGXNOYDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.521573
• LogD (pH = 7.4): 1.469503
• Log P: 1.5155421
• 摩尔折射率: 93.8363 cm^3
• 极化性: 34.151127 Å^3
• 极化表面积: 70.07 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: 1.56
• LOG S: -1.81
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6