[(3S,4S)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 690484
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c23-9-12-7-22(8-13(12)10-24)17-14-5-19-6-15(14)20-16(21-17)11-2-1-3-18-4-11/h1-4,12-13,19,23-24H,5-10H2/t12-,13-/m0/s1
• InChIKey: UPQSAFVCQOGIAU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3,4-pyrrolidinediyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.114582
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.278692
• LogD (pH = 7.4): -0.58931875
• Log P: -0.15184864
• 摩尔折射率: 102.143 cm^3
• 极化性: 35.092705 Å^3
• 极化表面积: 94.4 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: 6
• 质子供体: 3
• Log P: -2.25
• LOG S: 0.48
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 4