(2S,4R)-4-amino-N,N-diethyl-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 411990
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c12c(c(=O)[nH]c(n1)CN1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)cnn2C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1[nH]c(=O)c2c(n1)n(C)nc2)N)CC
• InChI: InChI=1S/C16H25N7O2/c1-4-22(5-2)16(25)12-6-10(17)8-23(12)9-13-19-14-11(15(24)20-13)7-18-21(14)3/h7,10,12H,4-6,8-9,17H2,1-3H3,(H,19,20,24)/t10-,12+/m1/s1
• InChIKey: CVAWZHLTWRSAJN-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.830402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5798
• LogD (pH = 7.4): -3.4557874
• Log P: -2.2963479
• 摩尔折射率: 106.4347 cm^3
• 极化性: 35.56541 Å^3
• 极化表面积: 108.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.8
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 5