1-{2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 675658
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(N(Cc2nc(no2)c2ccncc2)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C18H21N7O2/c1-24(12-16-22-17(23-27-16)13-2-7-19-8-3-13)18-20-9-4-15(21-18)25-10-5-14(26)6-11-25/h2-4,7-9,14,26H,5-6,10-12H2,1H3
• InChIKey: ZOGVPBRMNARMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-[2-(methyl{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-4-pyrimidinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.73352474
• LogD (pH = 7.4): 1.7258978
• Log P: 1.8334011
• 摩尔折射率: 113.3732 cm^3
• 极化性: 37.71517 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 2.05
• LOG S: -3.63
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 5