(2S,4R)-4-amino-N,N-diethyl-1-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 486058
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1nc2c(c(=O)[nH][nH]2)c(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)c2c(n1)[nH][nH]c2=O)N)CC
• InChI: InChI=1S/C17H24N6O3/c1-4-22(5-2)17(26)12-7-10(18)8-23(12)16(25)11-6-9(3)13-14(19-11)20-21-15(13)24/h6,10,12H,4-5,7-8,18H2,1-3H3,(H2,19,20,21,24)/t10-,12+/m1/s1
• InChIKey: CLWBTFUUGFBFOV-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.72764
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5497193
• LogD (pH = 7.4): -1.2949141
• Log P: -0.2166454
• 摩尔折射率: 97.9157 cm^3
• 极化性: 35.94575 Å^3
• 极化表面积: 120.66 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: 3
• Log P: -1.43
• LOG S: -1.92
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 4