1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methylbutan-1-amine dihydrochloride

• ChemBase编号: 251857
• 分子式: C12H21Cl2N5
• 平均质量: 306.23464
• 单一同位素质量: 305.11740106
• SMILES: n12c(nnc1C(CC(C)C)N)nc(cc2C)C.Cl.Cl
• Canonical SMILES: CC(CC(c1nnc2n1c(C)cc(n2)C)N)C.Cl.Cl
• InChI: InChI=1S/C12H19N5.2ClH/c1-7(2)5-10(13)11-15-16-12-14-8(3)6-9(4)17(11)12;;/h6-7,10H,5,13H2,1-4H3;2*1H
• InChIKey: WPHCLJRJEGGQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methylbutan-1-amine dihydrochloride
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methylbutan-1-amine dihydrochloride
• 别名: 1-(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine dihydrochloride

登记号

• MDL号: MFCD07841698
• PubChem SID: 164307767
• PubChem CID: 16277029

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3713472
• LogD (pH = 7.4): -0.7080201
• Log P: 0.19958402
• 摩尔折射率: 70.7149 cm^3
• 极化性: 25.788254 Å^3
• 极化表面积: 69.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.786

产品相关信息

• 纯度: 95%
• 成盐信息: 2HCl