1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 651102
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(Cc2c(nc(nc2)CC)C1)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C19H23N3O2/c1-3-18-20-11-15-12-22(13-17(15)21-18)19(23)6-4-5-14-7-9-16(24-2)10-8-14/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: MFICZJWXLMQXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(4-methoxyphenyl)butan-1-one
• 别名: 2-ethyl-6-[4-(4-methoxyphenyl)butanoyl]-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): 2.8158808
• LogD (pH = 7.4): 2.8159592
• Log P: 2.8159602
• 摩尔折射率: 93.207 cm^3
• 极化性: 35.77654 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6