6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 369180
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)C2Cc3c(OC2)c(OC)ccc3)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C21H25N3O3/c1-13(2)7-19-22-9-16-10-24(11-17(16)23-19)21(25)15-8-14-5-4-6-18(26-3)20(14)27-12-15/h4-6,9,13,15H,7-8,10-12H2,1-3H3
• InChIKey: AKSMHBOCQBUBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.722182
• LogD (pH = 7.4): 2.7222483
• Log P: 2.7222493
• 摩尔折射率: 102.3067 cm^3
• 极化性: 39.415485 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4