N-cyclopropyl-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide

• ChemBase编号: 703388
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-12-13(2)23-24-17(20-11-18(25)21-15-8-9-15)10-16(22-19(12)24)14-6-4-3-5-7-14/h3-7,10,15,20H,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: WQNGBYLUSYUPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• IUPAC传统名: N-cyclopropyl-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)acetamide
• 别名: N~1~-cyclopropyl-N~2~-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.2364645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2529185
• LogD (pH = 7.4): 2.253187
• Log P: 2.2531903
• 摩尔折射率: 107.6323 cm^3
• 极化性: 37.68464 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.53
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5