5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpyridin-2-amine

• ChemBase编号: 325302
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(noc1c1cnc(N(Cc2n(ccn2)CC)C)cc1)C1CC1
• Canonical SMILES: CCn1ccnc1CN(c1ccc(cn1)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H20N6O/c1-3-23-9-8-18-15(23)11-22(2)14-7-6-13(10-19-14)17-20-16(21-24-17)12-4-5-12/h6-10,12H,3-5,11H2,1-2H3
• InChIKey: XHHYYWSNOLVKPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3554204
• LogD (pH = 7.4): 2.9707468
• Log P: 2.98886
• 摩尔折射率: 102.9242 cm^3
• 极化性: 34.37346 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.05
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6