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

• ChemBase编号: 471410
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H17N7O/c1-3-15-18-8-13-9-24(10-14(13)19-15)17(25)12-6-4-11(5-7-12)16-20-22-23(2)21-16/h4-8H,3,9-10H2,1-2H3
• InChIKey: TXAXQRDDTBSYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenyl)-2-methyl-1,2,3,4-tetrazole
• 别名: 2-ethyl-6-[4-(2-methyl-2H-tetrazol-5-yl)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): 2.3149486
• LogD (pH = 7.4): 2.315027
• Log P: 2.315028
• 摩尔折射率: 116.0686 cm^3
• 极化性: 34.631424 Å^3
• 极化表面积: 89.69 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: -0.3
• LOG S: -2.7
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3