N2,N2,5,6-tetramethyl-N4-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 765773
• 分子式: C12H20N8
• 平均质量: 276.3408
• 单一同位素质量: 276.18109268
• SMILES: n1c(nc(c(c1NCCCc1nnn[nH]1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCCc1nnn[nH]1)N(C)C
• InChI: InChI=1S/C12H20N8/c1-8-9(2)14-12(20(3)4)15-11(8)13-7-5-6-10-16-18-19-17-10/h5-7H2,1-4H3,(H,13,14,15)(H,16,17,18,19)
• InChIKey: JAFGVTMLYSIBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-[3-(1H-tetrazol-5-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 5.0682297
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1228994
• LogD (pH = 7.4): -0.8096417
• Log P: -1.2099373
• 摩尔折射率: 82.8915 cm^3
• 极化性: 28.175852 Å^3
• 极化表面积: 95.51 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: 2
• Log P: 1.35
• LOG S: -2.37
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6