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

• ChemBase编号: 647494
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C22H24N6O/c1-23-21-17-4-3-5-18(17)26-22(27-21)28-12-15-11-24-20(25-19(15)13-28)10-14-6-8-16(29-2)9-7-14/h6-9,11H,3-5,10,12-13H2,1-2H3,(H,23,26,27)
• InChIKey: AKTOPTJYRFEMJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2423806
• LogD (pH = 7.4): 3.5255795
• Log P: 3.7251887
• 摩尔折射率: 115.1804 cm^3
• 极化性: 41.920837 Å^3
• 极化表面积: 76.06 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: 1
• Log P: 3.88
• LOG S: -5.35
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 5