4-{1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}morpholine

• ChemBase编号: 585860
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(C1)N1CCOCC1
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CC(C1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-12(2)15-9-17(22-16(18-15)8-13(3)19-22)21-10-14(11-21)20-4-6-23-7-5-20/h8-9,12,14H,4-7,10-11H2,1-3H3
• InChIKey: IAOJONHQDPWWEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-(1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}azetidin-3-yl)morpholine
• 别名: 5-isopropyl-2-methyl-7-[3-(4-morpholinyl)-1-azetidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5324914
• LogD (pH = 7.4): 2.0328007
• Log P: 2.0449562
• 摩尔折射率: 100.6347 cm^3
• 极化性: 34.383488 Å^3
• 极化表面积: 45.9 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.75
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 3