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

• ChemBase编号: 820922
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12c(=O)n(c(nc1CN(C2)CC1(O)CNCCC1)C)C
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)n1C)CC1(O)CCCNC1
• InChI: InChI=1S/C14H22N4O2/c1-10-16-12-7-18(6-11(12)13(19)17(10)2)9-14(20)4-3-5-15-8-14/h15,20H,3-9H2,1-2H3
• InChIKey: ASYFNARRDLASPW-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.049101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1150875
• LogD (pH = 7.4): -3.8256311
• Log P: -1.4533144
• 摩尔折射率: 77.324 cm^3
• 极化性: 29.709091 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.63
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2