5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase编号: 634608
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3c(nc(nc3)CC(C)C)C1)C(C)C)ncn2
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C19H23N7O/c1-11(2)5-17-20-7-13-8-25(9-15(13)23-17)18(27)14-6-16(12(3)4)26-19(24-14)21-10-22-26/h6-7,10-12H,5,8-9H2,1-4H3
• InChIKey: LTCGFVKFFIXLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC传统名: 7-isopropyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• 别名: 5-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5745118
• LogD (pH = 7.4): 2.5745788
• Log P: 2.5745797
• 摩尔折射率: 113.9602 cm^3
• 极化性: 37.87609 Å^3
• 极化表面积: 89.17 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: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.02
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 4