(2S,3S)-3-methyl-2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide

• ChemBase编号: 690707
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12c(c(nc(n1)CCC)N[C@H](C(=O)N)[C@H](CC)C)cnn2C
• Canonical SMILES: CCCc1nc(N[C@@H]([C@H](CC)C)C(=O)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H24N6O/c1-5-7-11-18-14(10-8-17-21(4)15(10)19-11)20-12(13(16)22)9(3)6-2/h8-9,12H,5-7H2,1-4H3,(H2,16,22)(H,18,19,20)/t9-,12-/m0/s1
• InChIKey: XFMVNKFSOGMJQI-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• IUPAC传统名: (2S,3S)-3-methyl-2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• 别名: N~2~-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 14.448481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0342143
• LogD (pH = 7.4): 2.1482868
• Log P: 2.1499555
• 摩尔折射率: 98.2629 cm^3
• 极化性: 32.801407 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.21
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7