N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyrazin-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 757129
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C22H22N6O/c1-28(16-19-15-23-12-13-24-19)21-11-10-18(14-25-21)22-26-20(27-29-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-15H,5,8-9,16H2,1H3
• InChIKey: MNNSNEBGLBUDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• 别名: N-methyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(2-pyrazinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9364905
• LogD (pH = 7.4): 4.0149026
• Log P: 4.0160046
• 摩尔折射率: 122.6858 cm^3
• 极化性: 42.401604 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -5.51
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 8