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

• ChemBase编号: 659330
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H23N5O/c1-5-8-22-14(6-7-19-22)15(23)21-10-12-9-18-16(17(2,3)4)20-13(12)11-21/h6-7,9H,5,8,10-11H2,1-4H3
• InChIKey: WXYNPUYNQYPUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-propyl-1H-pyrazole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-propylpyrazole
• 别名: 2-tert-butyl-6-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-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): 2.282952
• LogD (pH = 7.4): 2.2830007
• Log P: 2.2830014
• 摩尔折射率: 100.6194 cm^3
• 极化性: 33.47103 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.45
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4