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

• ChemBase编号: 528771
• 分子式: C10H16N8O
• 平均质量: 264.28704
• 单一同位素质量: 264.14470717
• SMILES: n1c(nc(cc1OC(C)C)NCCc1nnn[nH]1)N
• Canonical SMILES: CC(Oc1cc(NCCc2nnn[nH]2)nc(n1)N)C
• InChI: InChI=1S/C10H16N8O/c1-6(2)19-9-5-8(13-10(11)14-9)12-4-3-7-15-17-18-16-7/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14)(H,15,16,17,18)
• InChIKey: FRHSELLBFMLSSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.321453
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.2867346
• LogD (pH = 7.4): -1.1518216
• Log P: -1.2191993
• 摩尔折射率: 74.7197 cm^3
• 极化性: 25.392986 Å^3
• 极化表面积: 127.52 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: 6
• 质子供体: 3
• Log P: 0.91
• LOG S: -1.9
• 极化表面积: 127.52 Å^2
• 可自由旋转的化学键: 6