6-cyclopropyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 434023
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nnc(o1)CC)CN(c1cc(C2CC2)ncn1)C
• Canonical SMILES: CCc1nnc(o1)CN(c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C13H17N5O/c1-3-12-16-17-13(19-12)7-18(2)11-6-10(9-4-5-9)14-8-15-11/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: QEIDWGTUDYPDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96791476
• LogD (pH = 7.4): 1.2606603
• Log P: 1.2660831
• 摩尔折射率: 73.3879 cm^3
• 极化性: 26.416332 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.42
• LOG S: -1.82
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5