1-ethyl-5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 834545
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H23N5O/c1-5-16-18-8-12-9-21(10-14(12)19-16)17(23)15-7-13(11(3)4)20-22(15)6-2/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: HDVBOHKOGUASFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-isopropylpyrazole
• 别名: 2-ethyl-6-[(1-ethyl-3-isopropyl-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): 2.049429
• LogD (pH = 7.4): 2.0495741
• Log P: 2.0495758
• 摩尔折射率: 100.8128 cm^3
• 极化性: 33.392395 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: -0.29
• LOG S: -2.55
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4