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

• ChemBase编号: 620223
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: N1(c2nc(C(=O)N)cnc2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C19H18N6O2/c1-27-14-4-2-12(3-5-14)6-17-22-7-13-10-25(11-16(13)23-17)18-9-21-8-15(24-18)19(20)26/h2-5,7-9H,6,10-11H2,1H3,(H2,20,26)
• InChIKey: ASDUWZHOYYPQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.18822
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3333093
• LogD (pH = 7.4): 1.3333253
• Log P: 1.3333259
• 摩尔折射率: 100.3115 cm^3
• 极化性: 37.168385 Å^3
• 极化表面积: 107.12 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.82
• 极化表面积: 107.12 Å^2
• 可自由旋转的化学键: 5