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

• ChemBase编号: 624271
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1c(N2Cc3c(nc(nc3)Cc3ccc(cc3)OC)C2)ncc(c1N)C#N
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C19H17N7O/c1-27-15-4-2-12(3-5-15)6-17-22-9-14-10-26(11-16(14)24-17)19-23-8-13(7-20)18(21)25-19/h2-5,8-9H,6,10-11H2,1H3,(H2,21,23,25)
• InChIKey: KAWUPCGLNDIPLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578896
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3597198
• LogD (pH = 7.4): 2.362372
• Log P: 2.362406
• 摩尔折射率: 102.9512 cm^3
• 极化性: 37.288982 Å^3
• 极化表面积: 113.84 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: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.67
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 4