2,3-dimethyl-6-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 560785
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c(=O)[nH]c3c(c1)CCC3)C2)C)C
• Canonical SMILES: O=c1[nH]c2CCCc2cc1C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H18N4O3/c1-9-18-14-8-21(7-12(14)16(23)20(9)2)17(24)11-6-10-4-3-5-13(10)19-15(11)22/h6H,3-5,7-8H2,1-2H3,(H,19,22)
• InChIKey: WKMNYTKZJUNVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 10.963148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2295713
• LogD (pH = 7.4): -1.229672
• Log P: -1.2295667
• 摩尔折射率: 89.7765 cm^3
• 极化性: 32.808224 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.55
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 1