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

• ChemBase编号: 537412
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(c2nc(C3CCCC3)ccn2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C23H25N5O/c1-29-19-8-6-16(7-9-19)12-22-25-13-18-14-28(15-21(18)26-22)23-24-11-10-20(27-23)17-4-2-3-5-17/h6-11,13,17H,2-5,12,14-15H2,1H3
• InChIKey: BBZBRYWMDFFVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• IUPAC传统名: 4-cyclopentyl-2-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• 别名: 6-(4-cyclopentylpyrimidin-2-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): 4.412461
• LogD (pH = 7.4): 4.419444
• Log P: 4.4195337
• 摩尔折射率: 113.4084 cm^3
• 极化性: 42.702007 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: 3.84
• LOG S: -5.3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 5