2-(3-methoxyphenoxy)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one

• ChemBase编号: 365091
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)C(Oc2cc(OC)ccc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)8-19-21-10-15-11-23(12-18(15)22-19)20(24)14(3)26-17-7-5-6-16(9-17)25-4/h5-7,9-10,13-14H,8,11-12H2,1-4H3
• InChIKey: AZJTZSWHLPDBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
• 别名: 2-isobutyl-6-[2-(3-methoxyphenoxy)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 17.186188
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9101026
• LogD (pH = 7.4): 2.910169
• Log P: 2.9101698
• 摩尔折射率: 98.8887 cm^3
• 极化性: 38.301598 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: 1.82
• LOG S: -3.35
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6