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

• ChemBase编号: 503094
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1c(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)ncc(c1N)C
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H20N6O/c1-12-8-22-19(24-18(12)20)25-10-14-9-21-17(23-16(14)11-25)7-13-3-5-15(26-2)6-4-13/h3-6,8-9H,7,10-11H2,1-2H3,(H2,20,22,24)
• InChIKey: LDIRLYRBXSYRRI-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}-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-methylpyrimidin-4-amine
• 别名: 2-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9316425
• LogD (pH = 7.4): 2.9108212
• Log P: 3.0085998
• 摩尔折射率: 102.2708 cm^3
• 极化性: 37.206398 Å^3
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 90.05 Å^2
• 可自由旋转的化学键: 4