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

• ChemBase编号: 443278
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H20N4O/c1-3-19-23-11-16-12-25(13-18(16)24-19)21(26)20-14(2)22-10-9-17(20)15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: UTVLOBFBGVTFHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6131127
• LogD (pH = 7.4): 2.717474
• Log P: 2.7189932
• 摩尔折射率: 101.0612 cm^3
• 极化性: 39.35258 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.51
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3