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

• ChemBase编号: 795398
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: N1(c2nc(C(=O)N)cnc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C13H14N6O/c1-2-11-16-3-8-6-19(7-10(8)17-11)12-5-15-4-9(18-12)13(14)20/h3-5H,2,6-7H2,1H3,(H2,14,20)
• InChIKey: ACDFUIFIIBRBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide
• 别名: 6-(2-ethyl-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): 0.3721821
• LogD (pH = 7.4): 0.37226114
• Log P: 0.3722626
• 摩尔折射率: 73.7533 cm^3
• 极化性: 26.924734 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: -0.01
• LOG S: -2.47
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 3