1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 699849
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-10-25-11-8-17(9-12-25)13-21(27)26-15-19-14-23-22(24-20(19)16-26)18-6-4-3-5-7-18/h3-7,14,17H,2,8-13,15-16H2,1H3
• InChIKey: ZWNUHDNLILBXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 2-phenyl-6-[(1-propylpiperidin-4-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41373017
• LogD (pH = 7.4): 1.0727881
• Log P: 3.0185053
• 摩尔折射率: 118.5537 cm^3
• 极化性: 42.19942 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5