(2S,4S)-4-amino-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 480075
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: N1(C(=O)c2c3c(n(nc3)C(C)C)nc(c2)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)c1cc(C)nc2c1cnn2C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C19H28N6O2/c1-10(2)22-18(26)16-7-13(20)9-24(16)19(27)14-6-12(5)23-17-15(14)8-21-25(17)11(3)4/h6,8,10-11,13,16H,7,9,20H2,1-5H3,(H,22,26)/t13-,16-/m0/s1
• InChIKey: OQKLOFLPHGOTOV-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1358593
• LogD (pH = 7.4): -1.933785
• Log P: -0.19620696
• 摩尔折射率: 113.9481 cm^3
• 极化性: 39.88148 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.41
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4