6-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 352426
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCN2Cc3c(C2=O)cccn3)nc(n1)C
• InChI: InChI=1S/C14H14N4O2/c1-9-16-10(7-13(19)17-9)4-6-18-8-12-11(14(18)20)3-2-5-15-12/h2-3,5,7H,4,6,8H2,1H3,(H,16,17,19)
• InChIKey: VDGADIVQVUYFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 12.004159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9085514
• LogD (pH = 7.4): 0.9091384
• Log P: 0.90915656
• 摩尔折射率: 73.1782 cm^3
• 极化性: 27.26684 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.67
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3