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

• ChemBase编号: 690346
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: n12c(nc(cc1NCc1noc(c1)C1CC1)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCc2noc(c2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H17N5O/c1-2-4-13(5-3-1)16-11-19(24-18(22-16)8-9-21-24)20-12-15-10-17(25-23-15)14-6-7-14/h1-5,8-11,14,20H,6-7,12H2
• InChIKey: TUMYBXRWDZSHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(5-cyclopropylisoxazol-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.12
• 极化表面积: 68.25 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.041899
• LogD (pH = 7.4): 3.041938
• Log P: 3.0419385
• 摩尔折射率: 105.8604 cm^3
• 极化性: 36.604546 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5