2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-propyl-1,3,4-oxadiazole

• ChemBase编号: 851550
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nnc(o1)CCC)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H21N5O2/c1-5-6-12-19-20-13(23-12)14(22)21-8-10-7-17-15(16(2,3)4)18-11(10)9-21/h7H,5-6,8-9H2,1-4H3
• InChIKey: UPPUACFJLDHZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-propyl-1,3,4-oxadiazole
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-propyl-1,3,4-oxadiazole
• 别名: 2-tert-butyl-6-[(5-propyl-1,3,4-oxadiazol-2-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): 1.8116795
• LogD (pH = 7.4): 1.8117149
• Log P: 1.8117154
• 摩尔折射率: 86.6373 cm^3
• 极化性: 31.83099 Å^3
• 极化表面积: 85.01 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: 0.35
• LOG S: -3.11
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4