2-phenoxy-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-1-one

• ChemBase编号: 722513
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N1(C(=O)C(Oc2ccccc2)CC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CCC(C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-2-20(27-18-11-7-4-8-12-18)22(26)25-14-17-13-23-21(24-19(17)15-25)16-9-5-3-6-10-16/h3-13,20H,2,14-15H2,1H3
• InChIKey: XINFLRNAJIBYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.77789
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.065645
• LogD (pH = 7.4): 4.0656624
• Log P: 4.065663
• 摩尔折射率: 113.9597 cm^3
• 极化性: 40.61712 Å^3
• 极化表面积: 55.32 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: 3.51
• LOG S: -4.82
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5