4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(propan-2-yl)pyrimidine

• ChemBase编号: 386756
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2c(C(C)C)cncn2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1ncncc1C(C)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)18-10-22-13-24-21(18)26-11-16-9-23-20(25-19(16)12-26)8-15-4-6-17(27-3)7-5-15/h4-7,9-10,13-14H,8,11-12H2,1-3H3
• InChIKey: DUAFAFKEZQBWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-isopropyl-4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• 别名: 6-(5-isopropylpyrimidin-4-yl)-2-(4-methoxybenzyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7425728
• LogD (pH = 7.4): 3.848771
• Log P: 3.850324
• 摩尔折射率: 106.774 cm^3
• 极化性: 39.744637 Å^3
• 极化表面积: 64.03 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: 2.22
• LOG S: -3.73
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5