6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxamide

• ChemBase编号: 391547
• 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)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N)C
• InChI: InChI=1S/C15H18N6O/c1-9(2)3-13-18-4-10-7-21(8-12(10)19-13)14-6-17-5-11(20-14)15(16)22/h4-6,9H,3,7-8H2,1-2H3,(H2,16,22)
• InChIKey: PAVHYKFLPXNWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrazine-2-carboxamide
• 别名: 6-(2-isobutyl-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): 1.1003643
• LogD (pH = 7.4): 1.1004313
• Log P: 1.1004326
• 摩尔折射率: 82.9029 cm^3
• 极化性: 30.589458 Å^3
• 极化表面积: 97.89 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: 0.87
• LOG S: -2.12
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 4