6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 865405
• 分子式: C16H25N9
• 平均质量: 343.43
• 单一同位素质量: 343.22329185
• SMILES: n1c(N2CCN(Cc3cnc(nc3)NCCC)CC2)cc(nc1N)N
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C16H25N9/c1-2-3-19-16-20-9-12(10-21-16)11-24-4-6-25(7-5-24)14-8-13(17)22-15(18)23-14/h8-10H,2-7,11H2,1H3,(H,19,20,21)(H4,17,18,22,23)
• InChIKey: CFKJVMBSRDKSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• 别名: 6-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.845788
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.323808
• LogD (pH = 7.4): 0.8698236
• Log P: 1.0466053
• 摩尔折射率: 103.8641 cm^3
• 极化性: 36.43726 Å^3
• 极化表面积: 122.11 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: 3
• Log P: 0.31
• LOG S: -2.27
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 6