6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 834963
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1nc2n(c1)CCNC2)C
• InChI: InChI=1S/C17H22N6O/c1-11(2)5-15-19-6-12-8-23(9-13(12)20-15)17(24)14-10-22-4-3-18-7-16(22)21-14/h6,10-11,18H,3-5,7-9H2,1-2H3
• InChIKey: FFGWHUWGYMMNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.77
• 极化表面积: 75.94 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30300167
• LogD (pH = 7.4): 0.74609923
• Log P: 0.8069071
• 摩尔折射率: 90.7255 cm^3
• 极化性: 34.283226 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3