6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide

• ChemBase编号: 642040
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: N1(c2nc(C(=O)N)cnc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: NC(=O)c1cncc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H18N6O/c1-15(2,3)14-18-4-9-7-21(8-11(9)20-14)12-6-17-5-10(19-12)13(16)22/h4-6H,7-8H2,1-3H3,(H2,16,22)
• InChIKey: SEIKBYCFJVEPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide
• 别名: 6-(2-tert-butyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4988015
• LogD (pH = 7.4): 1.4988374
• Log P: 1.4988383
• 摩尔折射率: 82.8288 cm^3
• 极化性: 30.588808 Å^3
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.97
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 3