(2S)-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-hydroxypropanamide

• ChemBase编号: 824309
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n12c(nc(cc1N[C@H](C(=O)N)CO)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: OC[C@@H](C(=O)N)Nc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-10-11(2)21-22-15(19-14(9-23)16(18)24)8-13(20-17(10)22)12-6-4-3-5-7-12/h3-8,14,19,23H,9H2,1-2H3,(H2,18,24)/t14-/m0/s1
• InChIKey: KHQXIZMTKBJJSD-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.723353
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0855212
• LogD (pH = 7.4): 1.0858004
• Log P: 1.085804
• 摩尔折射率: 101.562 cm^3
• 极化性: 35.344395 Å^3
• 极化表面积: 105.54 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: 3
• Log P: 2.15
• LOG S: -3.41
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 5