2-ethoxy-3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridine

• ChemBase编号: 647921
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)c2c(nccc2)OCC)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CCOc1ncccc1C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H22N4O3/c1-3-29-21-18(5-4-10-23-21)22(27)26-13-16-12-24-20(25-19(16)14-26)11-15-6-8-17(28-2)9-7-15/h4-10,12H,3,11,13-14H2,1-2H3
• InChIKey: BIBZAUFXRICDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridine
• IUPAC传统名: 2-ethoxy-3-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridine
• 别名: 6-[(2-ethoxypyridin-3-yl)carbonyl]-2-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6023743
• LogD (pH = 7.4): 2.6024485
• Log P: 2.6024494
• 摩尔折射率: 109.417 cm^3
• 极化性: 41.262527 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.39
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6