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

• ChemBase编号: 636116
• 分子式: C11H18N8
• 平均质量: 262.31422
• 单一同位素质量: 262.16544262
• SMILES: n1c(nc(c(c1NCCc1nnn[nH]1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1nnn[nH]1)N(C)C
• InChI: InChI=1S/C11H18N8/c1-7-8(2)13-11(19(3)4)14-10(7)12-6-5-9-15-17-18-16-9/h5-6H2,1-4H3,(H,12,13,14)(H,15,16,17,18)
• InChIKey: YLJGALUBTQYBNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.991756
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4621115
• LogD (pH = 7.4): -1.107601
• Log P: -1.5511892
• 摩尔折射率: 78.1365 cm^3
• 极化性: 26.345186 Å^3
• 极化表面积: 95.51 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: 0.97
• LOG S: -1.95
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5