{1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase编号: 420597
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c23-11-12-3-2-6-22(10-12)17-14-8-19-9-15(14)20-16(21-17)13-4-1-5-18-7-13/h1,4-5,7,12,19,23H,2-3,6,8-11H2
• InChIKey: KUWGTHGHBZHUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: [1-(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8782043
• LogD (pH = 7.4): 0.8112017
• Log P: 1.2487506
• 摩尔折射率: 100.4425 cm^3
• 极化性: 34.46791 Å^3
• 极化表面积: 74.17 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -0.01
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3