3-{1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}pyridine

• ChemBase编号: 673919
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(C1)c1cnccc1
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CC(C1)c1cccnc1)C(C)C
• InChI: InChI=1S/C18H21N5/c1-12(2)16-8-18(23-17(20-16)7-13(3)21-23)22-10-15(11-22)14-5-4-6-19-9-14/h4-9,12,15H,10-11H2,1-3H3
• InChIKey: HIAFMKPVRKORTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-(1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)pyridine
• 别名: 5-isopropyl-2-methyl-7-[3-(3-pyridinyl)-1-azetidinyl]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): 2.4325266
• LogD (pH = 7.4): 2.6368685
• Log P: 2.6404598
• 摩尔折射率: 101.0908 cm^3
• 极化性: 34.139744 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.11
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3