3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,5-dimethyl-1H-indazole

• ChemBase编号: 818925
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H19N5O/c1-4-16-19-8-12-9-23(10-14(12)20-16)18(24)17-13-7-11(2)5-6-15(13)22(3)21-17/h5-8H,4,9-10H2,1-3H3
• InChIKey: NOIWQENCMSWUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,5-dimethyl-1H-indazole
• IUPAC传统名: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,5-dimethylindazole
• 别名: 6-[(1,5-dimethyl-1H-indazol-3-yl)carbonyl]-2-ethyl-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): 2.4199429
• LogD (pH = 7.4): 2.4200215
• Log P: 2.4200225
• 摩尔折射率: 103.3907 cm^3
• 极化性: 35.36573 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: 0.06
• LOG S: -2.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2