6-(3-methoxy-2-methylbenzoyl)-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 534571
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cccc(c1C)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C19H23N3O2/c1-12(2)8-18-20-9-14-10-22(11-16(14)21-18)19(23)15-6-5-7-17(24-4)13(15)3/h5-7,9,12H,8,10-11H2,1-4H3
• InChIKey: JKVKWSNEKBZRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.484737 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1269038
• LogD (pH = 7.4): 3.12697
• Log P: 3.126971
• 摩尔折射率: 94.1444 cm^3

Provided by Chembridge

• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.27