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

• ChemBase编号: 714635
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1nn(c(c1Cl)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C16H20ClN5O/c1-9-12(17)13(21(5)20-9)14(23)22-7-10-6-18-15(16(2,3)4)19-11(10)8-22/h6H,7-8H2,1-5H3
• InChIKey: UPZHSWGHDDBTCG-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-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-chloro-1,3-dimethylpyrazole
• 别名: 2-tert-butyl-6-[(4-chloro-1,3-dimethyl-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): 2.204866
• LogD (pH = 7.4): 2.2049234
• Log P: 2.204924
• 摩尔折射率: 100.7431 cm^3
• 极化性: 33.509727 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.02
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2