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

• ChemBase编号: 757881
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(c(on1)C)COC)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C17H22N4O3/c1-10(2)5-15-18-6-12-7-21(8-14(12)19-15)17(22)16-13(9-23-4)11(3)24-20-16/h6,10H,5,7-9H2,1-4H3
• InChIKey: UUFGCGDNTBRRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-5-methyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-oxazole
• IUPAC传统名: 4-(methoxymethyl)-5-methyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-oxazole
• 别名: 2-isobutyl-6-{[4-(methoxymethyl)-5-methylisoxazol-3-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): 1.6420736
• LogD (pH = 7.4): 1.64214
• Log P: 1.642141
• 摩尔折射率: 90.4268 cm^3
• 极化性: 33.390762 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.09
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5