4-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 540333
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(C1)c1ccncc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H17N5O/c1-11-7-16-19-15(8-12(2)22(16)20-11)17(23)21-9-14(10-21)13-3-5-18-6-4-13/h3-8,14H,9-10H2,1-2H3
• InChIKey: CWZCEZBCBFMBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}azetidin-3-yl)pyridine
• 别名: 2,7-dimethyl-5-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83711857
• LogD (pH = 7.4): 0.9499327
• Log P: 0.9516368
• 摩尔折射率: 97.2655 cm^3
• 极化性: 32.251324 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -1.37
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2