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

• ChemBase编号: 714169
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: n1c(noc1C)c1ccc(CNc2nc(c3ccncc3)ccn2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H16N6O/c1-13-23-18(25-26-13)16-4-2-14(3-5-16)12-22-19-21-11-8-17(24-19)15-6-9-20-10-7-15/h2-11H,12H2,1H3,(H,21,22,24)
• InChIKey: KQIAJBVTTGEVRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.586301
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0808415
• LogD (pH = 7.4): 3.1028771
• Log P: 3.1031644
• 摩尔折射率: 110.5499 cm^3
• 极化性: 38.315914 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.8
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5