5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-(1-phenylethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 412752
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(n(nnn1)C(c1ccccc1)C)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nnnn1C(c1ccccc1)C)C
• InChI: InChI=1S/C19H23N7/c1-13(2)9-18-20-10-16-11-25(12-17(16)21-18)19-22-23-24-26(19)14(3)15-7-5-4-6-8-15/h4-8,10,13-14H,9,11-12H2,1-3H3
• InChIKey: DIGLMOGTXJGFOC-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]pyrimidin-6-yl]-1-(1-phenylethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-(1-phenylethyl)-1,2,3,4-tetrazole
• 别名: 2-isobutyl-6-[1-(1-phenylethyl)-1H-tetrazol-5-yl]-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): 3.944446
• LogD (pH = 7.4): 3.944513
• Log P: 3.944514
• 摩尔折射率: 114.1781 cm^3
• 极化性: 37.761894 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.95
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5