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

• ChemBase编号: 823500
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: N1(C(=O)c2nonc2C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1nonc1C)C
• InChI: InChI=1S/C14H17N5O2/c1-8(2)4-12-15-5-10-6-19(7-11(10)16-12)14(20)13-9(3)17-21-18-13/h5,8H,4,6-7H2,1-3H3
• InChIKey: CIOMXHYKULAFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2,5-oxadiazole
• 别名: 2-isobutyl-6-[(4-methyl-1,2,5-oxadiazol-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): 1.1574672
• LogD (pH = 7.4): 1.157534
• Log P: 1.1575348
• 摩尔折射率: 77.2301 cm^3
• 极化性: 28.175522 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.81
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3