methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 471166
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(n(cnc1)C(C)C)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)Cc1nnc(o1)C
• InChI: InChI=1S/C12H19N5O/c1-9(2)17-8-13-5-11(17)6-16(4)7-12-15-14-10(3)18-12/h5,8-9H,6-7H2,1-4H3
• InChIKey: QCBGJOGZXFQZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropylimidazol-4-yl)methyl](methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-(1-isopropyl-1H-imidazol-5-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0233254
• LogD (pH = 7.4): -0.42150328
• Log P: -0.38462326
• 摩尔折射率: 70.803 cm^3
• 极化性: 26.1185 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -1.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5