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

• ChemBase编号: 662129
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(noc1c1cnc(NC(Cc2nccnc2)C)cc1)C1CC1
• Canonical SMILES: CC(Cc1cnccn1)Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H18N6O/c1-11(8-14-10-18-6-7-19-14)21-15-5-4-13(9-20-15)17-22-16(23-24-17)12-2-3-12/h4-7,9-12H,2-3,8H2,1H3,(H,20,21)
• InChIKey: WXVMNPYISJUGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.225153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9237173
• LogD (pH = 7.4): 2.0384011
• Log P: 2.0400891
• 摩尔折射率: 101.0445 cm^3
• 极化性: 33.931744 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: 1.42
• LOG S: -4.46
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6