N4,N4-diethyl-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 754670
• 分子式: C15H23N9O
• 平均质量: 345.40282
• 单一同位素质量: 345.2025564
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)N(CC)CC)N)CC2)nc[nH]n1
• Canonical SMILES: CCN(c1cc(nc(n1)N)N1CCN(CC1)C(=O)c1n[nH]cn1)CC
• InChI: InChI=1S/C15H23N9O/c1-3-22(4-2)11-9-12(20-15(16)19-11)23-5-7-24(8-6-23)14(25)13-17-10-18-21-13/h9-10H,3-8H2,1-2H3,(H2,16,19,20)(H,17,18,21)
• InChIKey: URIIUKHHOIDHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-diethyl-6-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-diethyl-6-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 8.244183
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.1144631
• LogD (pH = 7.4): 1.2395599
• Log P: 1.1786641
• 摩尔折射率: 99.8643 cm^3
• 极化性: 34.409206 Å^3
• 极化表面积: 120.16 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: 0.19
• LOG S: -3.19
• 极化表面积: 120.16 Å^2
• 可自由旋转的化学键: 5