N,2-dimethyl-5-(propan-2-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 354534
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12c(nc(cc1N(Cc1noc(c1)C(C)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1noc(c1)C(C)C)C)C(C)C
• InChI: InChI=1S/C18H25N5O/c1-11(2)15-9-18(23-17(19-15)7-13(5)20-23)22(6)10-14-8-16(12(3)4)24-21-14/h7-9,11-12H,10H2,1-6H3
• InChIKey: MLWCYYXOTPDJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-5-(propan-2-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N,2-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[(5-isopropyl-3-isoxazolyl)methyl]-N,2-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6137502
• LogD (pH = 7.4): 3.6141124
• Log P: 3.614117
• 摩尔折射率: 105.5176 cm^3
• 极化性: 35.435722 Å^3
• 极化表面积: 59.46 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.85
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5