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

• ChemBase编号: 763260
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(nc(cc1C)C)CC(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H23N5O/c1-11-6-12(2)22(20-11)10-15(23)21-8-13-7-18-16(17(3,4)5)19-14(13)9-21/h6-7H,8-10H2,1-5H3
• InChIKey: LGJADBDHOJCFJL-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-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 2-tert-butyl-6-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 1.8736746
• LogD (pH = 7.4): 1.8761954
• Log P: 1.8762276
• 摩尔折射率: 100.0389 cm^3
• 极化性: 33.599606 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.19
• LOG S: -2.5
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3