(2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentanamide

• ChemBase编号: 853249
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H](C(=O)N)CC(C)C)CC
• Canonical SMILES: CCc1cc(N[C@H](C(=O)N)CC(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5O/c1-6-12-8-14(19-13(15(17)22)7-9(2)3)21-16(18-12)10(4)11(5)20-21/h8-9,13,19H,6-7H2,1-5H3,(H2,17,22)/t13-/m0/s1
• InChIKey: IRKCJHBTQDAPSN-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)-4-methylpentanamide
• IUPAC传统名: (2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentanamide
• 别名: N~2~-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 15.893189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1853373
• LogD (pH = 7.4): 2.1856503
• Log P: 2.1856544
• 摩尔折射率: 98.1461 cm^3
• 极化性: 32.911674 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.24
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 6