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

• ChemBase编号: 402984
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)Cl
• InChI: InChI=1S/C16H20ClN5O/c1-5-22-13(11(17)7-19-22)14(23)21-8-10-6-18-15(16(2,3)4)20-12(10)9-21/h6-7H,5,8-9H2,1-4H3
• InChIKey: ZPCZYSFJURMKPI-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}-4-chloro-1-ethyl-1H-pyrazole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-chloro-1-ethylpyrazole
• 别名: 2-tert-butyl-6-[(4-chloro-1-ethyl-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): 2.3539429
• LogD (pH = 7.4): 2.35398
• Log P: 2.3539805
• 摩尔折射率: 100.9002 cm^3
• 极化性: 33.584473 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: 0.52
• LOG S: -2.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3