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

• ChemBase编号: 782841
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C21H23N5O2/c1-4-26-12-18(14(2)24-26)21(27)25-11-16-10-22-20(23-19(16)13-25)9-15-5-7-17(28-3)8-6-15/h5-8,10,12H,4,9,11,13H2,1-3H3
• InChIKey: HJPQTWBJWWDTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methyl-1H-pyrazole
• IUPAC传统名: 1-ethyl-4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methylpyrazole
• 别名: 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-2-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9492303
• LogD (pH = 7.4): 1.9493784
• Log P: 1.9493803
• 摩尔折射率: 118.2921 cm^3
• 极化性: 39.973667 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5