6-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 314082
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C15H18N4O/c1-10(2)13(14-17-7-8-18(14)3)19-9-12-11(15(19)20)5-4-6-16-12/h4-8,10,13H,9H2,1-3H3
• InChIKey: GOIOKXKBPIDCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.944358
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7410973
• LogD (pH = 7.4): 1.2306703
• Log P: 1.24537
• 摩尔折射率: 76.0859 cm^3
• 极化性: 28.910028 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3