2-(2-methylpropyl)-6-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 671822
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-14(2)9-20-22-11-17-12-24(13-18(17)23-20)21(25)16-7-8-26-19-6-4-3-5-15(19)10-16/h3-6,11,14,16H,7-10,12-13H2,1-2H3
• InChIKey: IEYQPUIDVFPHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-6-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-(2-methylpropyl)-6-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-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): 3.1925654
• LogD (pH = 7.4): 3.1926322
• Log P: 3.192633
• 摩尔折射率: 100.5985 cm^3
• 极化性: 38.73082 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.01
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3