3-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-N-(2-phenylethyl)formamido)propanamide

• ChemBase编号: 454656
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(CCC(=O)N)CCc1ccccc1)C
• Canonical SMILES: NC(=O)CCN(C(=O)c1cc(C)n2c(n1)cc(n2)C)CCc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-12-19-22-17(13-15(2)25(19)23-14)20(27)24(11-9-18(21)26)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3,(H2,21,26)
• InChIKey: PMNJDEBXCGMXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-N-(2-phenylethyl)formamido)propanamide
• IUPAC传统名: 3-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}-N-(2-phenylethyl)formamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-2,7-dimethyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.64

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.7936945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5887458
• LogD (pH = 7.4): 1.5889323
• Log P: 1.5889347
• 摩尔折射率: 113.9884 cm^3
• 极化性: 38.77235 Å^3
• 极化表面积: 93.59 Å^2