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

• ChemBase编号: 615380
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2oc(cc2)Cn2cncc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(o1)Cn1ccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-13(2)7-18-21-8-14-9-24(11-16(14)22-18)19(25)17-4-3-15(26-17)10-23-6-5-20-12-23/h3-6,8,12-13H,7,9-11H2,1-2H3
• InChIKey: BHALWYCTZVKXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]furan-2-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-({5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]furan-2-yl}methyl)imidazole
• 别名: 6-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8890292
• LogD (pH = 7.4): 1.4619504
• Log P: 1.5301101
• 摩尔折射率: 97.3725 cm^3
• 极化性: 36.273277 Å^3
• 极化表面积: 77.05 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: 0.18
• LOG S: -3.23
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5