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

• ChemBase编号: 611846
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)cc(no1)C1CC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1onc(c1)C1CC1)C
• InChI: InChI=1S/C17H20N4O2/c1-10(2)5-16-18-7-12-8-21(9-14(12)19-16)17(22)15-6-13(20-23-15)11-3-4-11/h6-7,10-11H,3-5,8-9H2,1-2H3
• InChIKey: ASYOUGGBVCRYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-oxazole
• 别名: 6-[(3-cyclopropylisoxazol-5-yl)carbonyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.07794
• LogD (pH = 7.4): 2.078007
• Log P: 2.078008
• 摩尔折射率: 85.9502 cm^3
• 极化性: 31.949602 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.52
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4