1-[(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 837685
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H21N7O/c1-19(2,3)18-20-8-15-10-25(11-16(15)22-18)17(27)14-6-4-13(5-7-14)9-26-12-21-23-24-26/h4-8,12H,9-11H2,1-3H3
• InChIKey: ULTMKIKJRHFUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)methyl]-1,2,3,4-tetrazole
• 别名: 2-tert-butyl-6-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2611501
• LogD (pH = 7.4): 2.2611856
• Log P: 2.2611861
• 摩尔折射率: 114.6551 cm^3
• 极化性: 37.642467 Å^3
• 极化表面积: 89.69 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: -0.07
• LOG S: -3.1
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4