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

• ChemBase编号: 842888
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: N1(C(=O)c2n[nH]cc2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H17N5O2/c1-25-14-4-2-12(3-5-14)8-17-19-9-13-10-23(11-16(13)21-17)18(24)15-6-7-20-22-15/h2-7,9H,8,10-11H2,1H3,(H,20,22)
• InChIKey: BIHHUGKXMBOSQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.265501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7503695
• LogD (pH = 7.4): 1.7498077
• Log P: 1.7503946
• 摩尔折射率: 93.364 cm^3
• 极化性: 34.62415 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.23
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4