6-(morpholin-4-yl)-N4-[2-(1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 564767
• 分子式: C12H18N8O
• 平均质量: 290.32432
• 单一同位素质量: 290.16035724
• SMILES: n1c(cc(nc1N)NCCn1nncc1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCn2nncc2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C12H18N8O/c13-12-16-10(14-1-3-20-4-2-15-18-20)9-11(17-12)19-5-7-21-8-6-19/h2,4,9H,1,3,5-8H2,(H3,13,14,16,17)
• InChIKey: ONSIDFWGAZLZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-[2-(1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-[2-(1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-[2-(1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.047447
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0653573
• LogD (pH = 7.4): 0.16477405
• Log P: 0.2995372
• 摩尔折射率: 93.042 cm^3
• 极化性: 28.496996 Å^3
• 极化表面积: 107.01 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: 0.55
• LOG S: -1.79
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5