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

• ChemBase编号: 751362
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CC(c1nc2ccnn2c(c1)N(Cc1noc(c1)C1CC1)C)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)14-9-17(22-16(19-14)6-7-18-22)21(3)10-13-8-15(23-20-13)12-4-5-12/h6-9,11-12H,4-5,10H2,1-3H3
• InChIKey: LUQOIHOIJUNGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-isopropyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-5-isopropyl-N-methylpyrazolo[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): 3.018975
• LogD (pH = 7.4): 3.0190203
• Log P: 3.0190208
• 摩尔折射率: 99.1239 cm^3
• 极化性: 32.952835 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: 3.07
• LOG S: -4.09
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5