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

• ChemBase编号: 251912
• 分子式: C8H11N5
• 平均质量: 177.20644
• 单一同位素质量: 177.10144538
• SMILES: c12n(c(cc(n2)C)C)c(nn1)CN
• Canonical SMILES: NCc1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C8H11N5/c1-5-3-6(2)13-7(4-9)11-12-8(13)10-5/h3H,4,9H2,1-2H3
• InChIKey: QJMKHTZNIRJOKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07838417
• PubChem SID: 164307822
• PubChem CID: 8899677

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9840286
• LogD (pH = 7.4): -2.2895648
• Log P: -1.6232904
• 摩尔折射率: 52.5474 cm^3
• 极化性: 18.434195 Å^3
• 极化表面积: 69.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 87 - 89°C
• 疏水性(logP): -0.98

产品相关信息

• 纯度: 95%