5,6-dimethyl-N4-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 826751
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1c(onc1CCNc1nc(nc(c1C)C)N)C1OCCC1
• Canonical SMILES: Nc1nc(NCCc2noc(n2)C2CCCO2)c(c(n1)C)C
• InChI: InChI=1S/C14H20N6O2/c1-8-9(2)17-14(15)19-12(8)16-6-5-11-18-13(22-20-11)10-4-3-7-21-10/h10H,3-7H2,1-2H3,(H3,15,16,17,19)
• InChIKey: XBEGBSXJUAASNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N4-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5,6-dimethyl-N4-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine
• 别名: 5,6-dimethyl-N~4~-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.829203
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.32186285
• LogD (pH = 7.4): 0.85974795
• Log P: 1.4650999
• 摩尔折射率: 85.1279 cm^3
• 极化性: 30.065231 Å^3
• 极化表面积: 111.98 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.37
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 5