5-{2-tert-butyl-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: 715039
• 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)C(C)(C)C)C1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H23N7O/c1-11(2)15-6-13(24-18-21-10-22-26(15)18)16(27)25-8-12-7-20-17(19(3,4)5)23-14(12)9-25/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: ZCELDBJYUSAZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-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: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine
• 别名: 5-[(2-tert-butyl-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): 2.9729488
• LogD (pH = 7.4): 2.972985
• Log P: 2.9729855
• 摩尔折射率: 113.8861 cm^3
• 极化性: 37.875435 Å^3
• 极化表面积: 89.17 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: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.86
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 3