6-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 848385
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C22H30N4O3/c1-16-23-21-14-26(13-20(21)22(28)24-16)11-17-5-7-19(8-6-17)29-15-18(27)12-25-9-3-2-4-10-25/h5-8,18,27H,2-4,9-15H2,1H3,(H,23,24,28)
• InChIKey: AMZRTZONPDTUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)benzyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.344459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1663177
• LogD (pH = 7.4): -0.67020476
• Log P: 0.3946498
• 摩尔折射率: 113.5092 cm^3
• 极化性: 43.64832 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.27
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7