N-(dimethyl-1,2-oxazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 509137
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(NC(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C20H21N5O3/c1-12-19(13(2)28-24-12)23-20(26)25-10-15-9-21-18(22-17(15)11-25)8-14-4-6-16(27-3)7-5-14/h4-7,9H,8,10-11H2,1-3H3,(H,23,26)
• InChIKey: ZPFHIJCOCADWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.679959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.158517
• LogD (pH = 7.4): 2.1583292
• Log P: 2.1585495
• 摩尔折射率: 105.6931 cm^3
• 极化性: 38.679283 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 0.5
• LOG S: -2.39
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4