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

• ChemBase编号: 683600
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C(Oc2c(C)cccc2)C(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(C(C)C)Oc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-5-18-21-10-15-11-23(12-16(15)22-18)20(24)19(13(2)3)25-17-9-7-6-8-14(17)4/h6-10,13,19H,5,11-12H2,1-4H3
• InChIKey: WSOGKKUMVVVSPF-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}-3-methyl-2-(2-methylphenoxy)butan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-methyl-2-(2-methylphenoxy)butan-1-one
• 别名: 2-ethyl-6-[3-methyl-2-(2-methylphenoxy)butanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.382645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.751921
• LogD (pH = 7.4): 3.7519994
• Log P: 3.7520006
• 摩尔折射率: 97.3127 cm^3
• 极化性: 37.54362 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.79
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5