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

• ChemBase编号: 583442
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(onc1C)c1cnc(NC(Cc2nccnc2)C)cc1
• Canonical SMILES: CC(Cc1cnccn1)Nc1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H16N6O/c1-10(7-13-9-16-5-6-17-13)19-14-4-3-12(8-18-14)15-20-11(2)21-22-15/h3-6,8-10H,7H2,1-2H3,(H,18,19)
• InChIKey: YXDFFCKPEKBEDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.227789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2084328
• LogD (pH = 7.4): 1.3232024
• Log P: 1.3248919
• 摩尔折射率: 93.6453 cm^3
• 极化性: 30.979574 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: 0.97
• LOG S: -3.67
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5