6-ethyl-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 506255
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(oc(nn1)C(C)C)C(Nc1ncnc(c1)CC)C
• Canonical SMILES: CCc1ncnc(c1)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C13H19N5O/c1-5-10-6-11(15-7-14-10)16-9(4)13-18-17-12(19-13)8(2)3/h6-9H,5H2,1-4H3,(H,14,15,16)
• InChIKey: FMTHYUGGQWFLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-ethyl-N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.876923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1848432
• LogD (pH = 7.4): 1.6522082
• Log P: 1.6633075
• 摩尔折射率: 75.4492 cm^3
• 极化性: 27.134111 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.01
• LOG S: -2.82
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5