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

• ChemBase编号: 683553
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c3c(nc(c1C)C)ccc(c3)C)C2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1Cc3c(C1)c(=O)n(c(n3)C)C)c(c(n2)C)C
• InChI: InChI=1S/C21H22N4O2/c1-11-6-7-17-15(8-11)19(12(2)13(3)22-17)21(27)25-9-16-18(10-25)23-14(4)24(5)20(16)26/h6-8H,9-10H2,1-5H3
• InChIKey: ULMFMNQVJLVGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(2,3,6-trimethylquinoline-4-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(2,3,6-trimethylquinoline-4-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• Log P: 1.93
• LOG S: -3.49
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 104.7434 cm^3
• 极化性: 40.036972 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5973017
• LogD (pH = 7.4): 1.6086475
• Log P: 1.6087942