6-(propan-2-yloxy)-N4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-2,4-diamine

• ChemBase编号: 488655
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: n12c(nnc1CCC2)CNc1nc(nc(c1)OC(C)C)N
• Canonical SMILES: CC(Oc1cc(NCc2nnc3n2CCC3)nc(n1)N)C
• InChI: InChI=1S/C13H19N7O/c1-8(2)21-12-6-9(16-13(14)17-12)15-7-11-19-18-10-4-3-5-20(10)11/h6,8H,3-5,7H2,1-2H3,(H3,14,15,16,17)
• InChIKey: OMJMMXNXHGKPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidine-2,4-diamine
• 别名: N~4~-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-isopropoxypyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.123245
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.86231786
• LogD (pH = 7.4): 0.3462884
• Log P: 0.46946207
• 摩尔折射率: 83.1634 cm^3
• 极化性: 29.083668 Å^3
• 极化表面积: 103.77 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: 0.64
• LOG S: -1.86
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 5