6-(morpholin-4-yl)-N4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 630538
• 分子式: C11H17N9O
• 平均质量: 291.31238
• 单一同位素质量: 291.15560621
• SMILES: n1c(cc(nc1N)NCCc1nnn[nH]1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCCc2nnn[nH]2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C11H17N9O/c12-11-14-9(13-2-1-8-16-18-19-17-8)7-10(15-11)20-3-5-21-6-4-20/h7H,1-6H2,(H3,12,13,14,15)(H,16,17,18,19)
• InChIKey: MBDNJMINOQPWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-[2-(1H-tetrazol-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 4.9883623
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.2239
• LogD (pH = 7.4): -1.9456106
• Log P: -2.1908312
• 摩尔折射率: 82.5922 cm^3
• 极化性: 27.683372 Å^3
• 极化表面积: 130.76 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: 6
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.35
• 极化表面积: 130.76 Å^2
• 可自由旋转的化学键: 5