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

• ChemBase编号: 838367
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CC(CO)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: OCC1CCCN(C1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O/c26-12-13-4-3-7-25(11-13)20-16-8-21-10-18(16)23-19(24-20)15-9-22-17-6-2-1-5-14(15)17/h1-2,5-6,9,13,21-22,26H,3-4,7-8,10-12H2
• InChIKey: RRPRHVRMBCHPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• 别名: {1-[2-(1H-indol-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: 13.577048
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4838351
• LogD (pH = 7.4): 2.1649327
• Log P: 2.6017165
• 摩尔折射率: 113.6859 cm^3
• 极化性: 40.60056 Å^3
• 极化表面积: 77.07 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: 3
• Log P: 0.47
• LOG S: -1.14
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 3