6-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 691571
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1Cc3c(OC1)cccc3)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1COc2c(C1)cccc2
• InChI: InChI=1S/C18H19N3O3/c1-11-19-15-9-21(8-14(15)18(23)20(11)2)17(22)13-7-12-5-3-4-6-16(12)24-10-13/h3-6,13H,7-10H2,1-2H3
• InChIKey: NYDMMTSDPNXANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3407792
• LogD (pH = 7.4): 0.3407815
• Log P: 0.34078154
• 摩尔折射率: 89.3517 cm^3
• 极化性: 33.838196 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1