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

• ChemBase编号: 313904
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(nc(nc1c1ccc(cc1)OC)N)CN(C2)C(=O)CCN1OCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc2c1CN(C2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H25N5O3/c1-27-15-6-4-14(5-7-15)19-16-12-24(13-17(16)22-20(21)23-19)18(26)8-10-25-9-2-3-11-28-25/h4-7H,2-3,8-13H2,1H3,(H2,21,22,23)
• InChIKey: QOBNMJUCBISOSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(4-methoxyphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[2-amino-4-(4-methoxyphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 4-(4-methoxyphenyl)-6-[3-(1,2-oxazinan-2-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.359835
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.92098093
• LogD (pH = 7.4): 0.9233339
• Log P: 0.923364
• 摩尔折射率: 106.064 cm^3
• 极化性: 41.679424 Å^3
• 极化表面积: 93.81 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.36
• 极化表面积: 93.81 Å^2
• 可自由旋转的化学键: 5