2,3-dimethyl-6-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 667279
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(=O)n(c(nc1CN(c1c3c(nc(n1)C)COc1c(C3)cccc1)C2)C)C
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N1Cc2c(C1)c(=O)n(c(n2)C)C)cccc3
• InChI: InChI=1S/C21H21N5O2/c1-12-22-18-11-28-19-7-5-4-6-14(19)8-15(18)20(23-12)26-9-16-17(10-26)24-13(2)25(3)21(16)27/h4-7H,8-11H2,1-3H3
• InChIKey: WFDJJVJSODKYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3931773
• LogD (pH = 7.4): 2.4410138
• Log P: 2.4416592
• 摩尔折射率: 107.54 cm^3
• 极化性: 39.560593 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.34
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 1