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

• ChemBase编号: 340875
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1c(noc1CNc1nc(c2cnccc2)ccn1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6O/c1-2-5-14(6-3-1)11-17-24-18(26-25-17)13-22-19-21-10-8-16(23-19)15-7-4-9-20-12-15/h1-10,12H,11,13H2,(H,21,22,23)
• InChIKey: ZPCKDEZDKLTCDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.986234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9982362
• LogD (pH = 7.4): 3.023986
• Log P: 3.024325
• 摩尔折射率: 99.3714 cm^3
• 极化性: 37.62706 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.76
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6