(2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-methylbutanamide

• ChemBase编号: 720539
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H](C(=O)N)C(C)C)CC
• Canonical SMILES: CCc1cc(N[C@H](C(=O)N)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H23N5O/c1-6-11-7-12(18-13(8(2)3)14(16)21)20-15(17-11)9(4)10(5)19-20/h7-8,13,18H,6H2,1-5H3,(H2,16,21)/t13-/m0/s1
• InChIKey: DFDZMEOPVJMGJV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-methylbutanamide
• IUPAC传统名: (2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-methylbutanamide
• 别名: N~2~-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-L-valinamide

理论计算性质

JChem

• Acid pKa: 15.831685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8187156
• LogD (pH = 7.4): 1.8190354
• Log P: 1.8190395
• 摩尔折射率: 93.4681 cm^3
• 极化性: 31.073524 Å^3
• 极化表面积: 85.31 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: 2.78
• LOG S: -3.69
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 5