1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase编号: 493491
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)20-22-11-15-12-24(13-16(15)23-20)19(25)9-7-14-6-8-17(26-4)18(10-14)27-5/h6,8,10-11H,7,9,12-13H2,1-5H3
• InChIKey: IEHCKFMDDYOWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(3,4-dimethoxyphenyl)propanoyl]-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): 3.3261766
• LogD (pH = 7.4): 3.3262122
• Log P: 3.3262126
• 摩尔折射率: 104.1447 cm^3
• 极化性: 40.13986 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6