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

• ChemBase编号: 398191
• 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)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)Cn1cnnn1)C
• InChI: InChI=1S/C19H21N7O/c1-13(2)7-18-20-8-16-10-25(11-17(16)22-18)19(27)15-5-3-14(4-6-15)9-26-12-21-23-24-26/h3-6,8,12-13H,7,9-11H2,1-2H3
• InChIKey: HEKSVTOWCKOXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(2-methylpropyl)-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-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}methyl)-1,2,3,4-tetrazole
• 别名: 2-isobutyl-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): 1.8627131
• LogD (pH = 7.4): 1.8627795
• Log P: 1.8627803
• 摩尔折射率: 114.7292 cm^3
• 极化性: 37.643124 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 5