5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-1,2-oxazole

• ChemBase编号: 582012
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)onc(c1)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C19H18N4O3/c1-12-7-17(26-22-12)19(24)23-10-14-9-20-18(21-16(14)11-23)8-13-3-5-15(25-2)6-4-13/h3-7,9H,8,10-11H2,1-2H3
• InChIKey: RZTREVCNHWFICZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-1,2-oxazole
• IUPAC传统名: 5-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-1,2-oxazole
• 别名: 2-(4-methoxybenzyl)-6-[(3-methylisoxazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5956872
• LogD (pH = 7.4): 1.5957037
• Log P: 1.595704
• 摩尔折射率: 95.9596 cm^3
• 极化性: 35.5783 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.53
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4