N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 560057
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: c12c(c(nn1C)C)c(C(=O)NC[C@H]1NC[C@H](C1)F)cc(n2)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C15H20FN5O/c1-8-4-12(13-9(2)20-21(3)14(13)19-8)15(22)18-7-11-5-10(16)6-17-11/h4,10-11,17H,5-7H2,1-3H3,(H,18,22)/t10-,11-/m0/s1
• InChIKey: PSHABWQYBDOYOR-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2520518
• LogD (pH = 7.4): -1.7321684
• Log P: -0.24861464
• 摩尔折射率: 91.8043 cm^3
• 极化性: 30.941563 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.24
• LOG S: -2.94
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3