2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methylpentan-1-one

• ChemBase编号: 745794
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)C(CC(C)C)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C(CC(C)C)O
• InChI: InChI=1S/C20H25N3O3/c1-13(2)8-18(24)20(25)23-11-15-10-21-19(22-17(15)12-23)9-14-4-6-16(26-3)7-5-14/h4-7,10,13,18,24H,8-9,11-12H2,1-3H3
• InChIKey: YQGIKURWBJQYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methylpentan-1-one
• IUPAC传统名: 2-hydroxy-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methylpentan-1-one
• 别名: 1-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 13.160663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.269922
• LogD (pH = 7.4): 2.2699368
• Log P: 2.2699378
• 摩尔折射率: 99.2478 cm^3
• 极化性: 38.24128 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6