6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 851599
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1cc3c(n(c(n3)N)CC)nc1)C2)C)C
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H19N7O2/c1-4-24-14-12(21-17(24)18)5-10(6-19-14)15(25)23-7-11-13(8-23)20-9(2)22(3)16(11)26/h5-6H,4,7-8H2,1-3H3,(H2,18,21)
• InChIKey: DFTKWUUETBJNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8708083
• LogD (pH = 7.4): -0.83568573
• Log P: -0.83521754
• 摩尔折射率: 96.6734 cm^3
• 极化性: 35.681675 Å^3
• 极化表面积: 109.71 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: 1
• Log P: -0.93
• LOG S: -2.79
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 2