6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 784038
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c12c(=O)n(c(nc1CN(C2)CC1(O)CNCCOC1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)CC1(O)CNCCOC1
• InChI: InChI=1S/C14H22N4O3/c1-10-16-12-6-18(5-11(12)13(19)17(10)2)8-14(20)7-15-3-4-21-9-14/h15,20H,3-9H2,1-2H3
• InChIKey: OLWXJMWYLOEKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(6-hydroxy-1,4-oxazepan-6-yl)methyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.291229
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.524454
• LogD (pH = 7.4): -3.8799565
• Log P: -2.0776124
• 摩尔折射率: 78.8575 cm^3
• 极化性: 30.427094 Å^3
• 极化表面积: 77.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -0.46
• LOG S: -1.01
• 极化表面积: 79.62 Å^2