methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 680667
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(no1)C)C(N(Cc1cnc(nc1)c1ncccc1)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H18N6O/c1-11(16-20-12(2)21-23-16)22(3)10-13-8-18-15(19-9-13)14-6-4-5-7-17-14/h4-9,11H,10H2,1-3H3
• InChIKey: KCSJWFFRIUCVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7440829
• LogD (pH = 7.4): 2.2260802
• Log P: 2.237495
• 摩尔折射率: 97.8212 cm^3
• 极化性: 33.280243 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.49
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5