2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-7-methyl-4H-chromen-4-one

• ChemBase编号: 574263
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(=O)c2c(o1)cc(cc2)C
• InChI: InChI=1S/C19H17N3O3/c1-3-18-20-8-12-9-22(10-14(12)21-18)19(24)17-7-15(23)13-5-4-11(2)6-16(13)25-17/h4-8H,3,9-10H2,1-2H3
• InChIKey: JKQHJBGCBXVKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-7-methyl-4H-chromen-4-one
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-7-methylchromen-4-one
• 别名: 2-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-7-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.221883
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2668722
• LogD (pH = 7.4): 2.2669506
• Log P: 2.2669516
• 摩尔折射率: 93.8108 cm^3
• 极化性: 34.79755 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.08
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2