1-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 358585
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(nc(nc2c1CNC2)c1ccc(cc1)Cl)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1nc(nc2c1CNC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O/c18-12-3-1-11(2-4-12)16-21-14-10-19-9-13(14)17(22-16)23-7-5-15(24)20-6-8-23/h1-4,19H,5-10H2,(H,20,24)
• InChIKey: NDEWOPCVPAQDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
• 别名: 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.057481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.088038325
• LogD (pH = 7.4): 1.7727232
• Log P: 2.2168612
• 摩尔折射率: 104.4946 cm^3
• 极化性: 35.984188 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.61
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 2