N-[(3S)-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 758774
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)13-18-14-12(7-16-20(14)4)15(19-13)21-6-5-11(8-21)17-10(3)22/h7,9,11H,5-6,8H2,1-4H3,(H,17,22)/t11-/m0/s1
• InChIKey: DWSZDGWEBVDDRG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S)-1-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.422113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3995638
• LogD (pH = 7.4): 1.3996547
• Log P: 1.3996558
• 摩尔折射率: 96.4341 cm^3
• 极化性: 32.07846 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3