N2-benzyl-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

• ChemBase编号: 707257
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)c1nc(N)nc(n1)NCc1ccccc1
• InChI: InChI=1S/C20H30N8/c1-26-9-7-17(8-10-26)27-11-13-28(14-12-27)20-24-18(21)23-19(25-20)22-15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3,(H3,21,22,23,24,25)
• InChIKey: IJZZKDJULBYKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-benzyl-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine
• 别名: N-benzyl-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.299076
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.3130884
• LogD (pH = 7.4): 0.050751574
• Log P: 2.242385
• 摩尔折射率: 117.7962 cm^3
• 极化性: 42.504726 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.16
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5