5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 827822
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N(Cc2nc(c[nH]2)C)C)cc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1ccc(cn1)c1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-14-11-21-18(23-14)13-26(2)19-9-8-16(12-22-19)20-24-17(25-27-20)10-15-6-4-3-5-7-15/h3-9,11-12H,10,13H2,1-2H3,(H,21,23)
• InChIKey: UWGDGALROOBWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 14.000616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.976496
• LogD (pH = 7.4): 3.674637
• Log P: 3.695137
• 摩尔折射率: 115.1931 cm^3
• 极化性: 39.164814 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 2.66
• LOG S: -5.8
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6