1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 577457
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(CC(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N5O/c1-10-13(11(2)21-20-10)6-15(23)22-8-12-7-18-16(17(3,4)5)19-14(12)9-22/h7H,6,8-9H2,1-5H3,(H,20,21)
• InChIKey: SPNOFPQMKSQONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: 2-tert-butyl-6-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9594197
• LogD (pH = 7.4): 1.9624951
• Log P: 1.9625345
• 摩尔折射率: 90.0459 cm^3
• 极化性: 33.597782 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.2
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3