2-[2-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-amine

• ChemBase编号: 642399
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c12n(nc(c1)CN(Cc1nc(on1)CC)C)CCN(c1nc(ccn1)N)C2
• Canonical SMILES: CCc1onc(n1)CN(Cc1nn2c(c1)CN(CC2)c1nccc(n1)N)C
• InChI: InChI=1S/C17H23N9O/c1-3-16-21-15(23-27-16)11-24(2)9-12-8-13-10-25(6-7-26(13)22-12)17-19-5-4-14(18)20-17/h4-5,8H,3,6-7,9-11H2,1-2H3,(H2,18,19,20)
• InChIKey: WTEHDQDFJOUHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 2-[2-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-amine
• 别名: 2-[2-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.2018852
• LogD (pH = 7.4): 1.2486103
• Log P: 1.4100918
• 摩尔折射率: 115.3628 cm^3
• 极化性: 37.344894 Å^3
• 极化表面积: 115.02 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: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.6
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 6