N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 500985
• 分子式: C21H17N7O
• 平均质量: 383.40598
• 单一同位素质量: 383.1494582
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(Cc1nc(on1)c1ccccc1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)c1ccncc1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H17N7O/c1-27(14-18-25-21(29-26-18)16-5-3-2-4-6-16)20-13-17(15-7-10-22-11-8-15)24-19-9-12-23-28(19)20/h2-13H,14H2,1H3
• InChIKey: XATUNPRPXUZFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7911139
• LogD (pH = 7.4): 3.8003018
• Log P: 3.8004203
• 摩尔折射率: 129.9038 cm^3
• 极化性: 42.242554 Å^3
• 极化表面积: 85.24 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: 0
• Log P: 2.8
• LOG S: -4.39
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5