N-propyl-5-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 727730
• 分子式: C17H23N9
• 平均质量: 353.42482
• 单一同位素质量: 353.20764178
• SMILES: c12c(N3CCN(Cc4cnc(nc4)NCCC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H23N9/c1-2-3-18-17-19-8-13(9-20-17)10-25-4-6-26(7-5-25)16-14-15(22-11-21-14)23-12-24-16/h8-9,11-12H,2-7,10H2,1H3,(H,18,19,20)(H,21,22,23,24)
• InChIKey: ZPQJIJBJZJGTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-{[4-(9H-purin-6-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 9.925408
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.14477545
• LogD (pH = 7.4): 0.93178415
• Log P: 1.0849339
• 摩尔折射率: 103.0669 cm^3
• 极化性: 37.816917 Å^3
• 极化表面积: 98.75 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: 6
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.76
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6