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

• ChemBase编号: 610618
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)nc(NC(C)C)ccn1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1nccc(n1)NC(C)C
• InChI: InChI=1S/C21H24N6O/c1-14(2)24-19-8-9-22-21(26-19)27-12-16-11-23-20(25-18(16)13-27)10-15-4-6-17(28-3)7-5-15/h4-9,11,14H,10,12-13H2,1-3H3,(H,22,24,26)
• InChIKey: ZKHFNUXAEMSPAB-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-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-2-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-amine
• 别名: N-isopropyl-2-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4916058
• LogD (pH = 7.4): 3.4915037
• Log P: 3.606397
• 摩尔折射率: 111.8904 cm^3
• 极化性: 40.962486 Å^3
• 极化表面积: 76.06 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: 3.64
• LOG S: -5.05
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 6