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

• ChemBase编号: 570099
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(c2cc(ncn2)N(CC)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CCN(c1ncnc(c1)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H24N6O/c1-4-26(2)20-10-21(24-14-23-20)27-12-16-11-22-19(25-18(16)13-27)9-15-5-7-17(28-3)8-6-15/h5-8,10-11,14H,4,9,12-13H2,1-3H3
• InChIKey: GDUJYHMMRSRHGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5106626
• LogD (pH = 7.4): 3.6958845
• Log P: 3.8009105
• 摩尔折射率: 112.0739 cm^3
• 极化性: 40.95786 Å^3
• 极化表面积: 67.27 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: 0
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 6