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

• ChemBase编号: 741674
• 分子式: C11H18N8
• 平均质量: 262.31422
• 单一同位素质量: 262.16544262
• SMILES: n1c(c(cnc1NCCCc1nnn[nH]1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2nnn[nH]2)ncc1C)C
• InChI: InChI=1S/C11H18N8/c1-8-7-13-11(14-10(8)19(2)3)12-6-4-5-9-15-17-18-16-9/h7H,4-6H2,1-3H3,(H,12,13,14)(H,15,16,17,18)
• InChIKey: JLWFVVWVAIBVNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0649586
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7217025
• LogD (pH = 7.4): -0.66970885
• Log P: -0.7863223
• 摩尔折射率: 78.3 cm^3
• 极化性: 26.419924 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: 0.91
• LOG S: -1.89
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6