(2R)-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentanamide

• ChemBase编号: 371790
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(nc(cc1N[C@@H](C(=O)N)CC(C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: CC(C[C@H](C(=O)N)Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-12(2)10-17(19(21)26)22-18-11-16(15-8-6-5-7-9-15)23-20-13(3)14(4)24-25(18)20/h5-9,11-12,17,22H,10H2,1-4H3,(H2,21,26)/t17-/m1/s1
• InChIKey: OLUZBVJAKDXKOU-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentanamide
• IUPAC传统名: (2R)-2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentanamide
• 别名: N~2~-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-D-leucinamide

理论计算性质

JChem

• Acid pKa: 16.004707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3865533
• LogD (pH = 7.4): 3.3868208
• Log P: 3.3868241
• 摩尔折射率: 113.6919 cm^3
• 极化性: 40.26202 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: 4.13
• LOG S: -5.29
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 6