2,3-dimethyl-6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 477362
• 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)c1nc3n(c(c1)C(C)C)ncn3)C2)C)C
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H19N7O2/c1-9(2)14-5-12(21-17-18-8-19-24(14)17)16(26)23-6-11-13(7-23)20-10(3)22(4)15(11)25/h5,8-9H,6-7H2,1-4H3
• InChIKey: PHKIQRZZJCZFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-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: 0
• LogD (pH = 5.5): 0.005138427
• LogD (pH = 7.4): 0.0051401914
• Log P: 0.005140214
• 摩尔折射率: 107.4684 cm^3
• 极化性: 34.860188 Å^3
• 极化表面积: 96.06 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: 6
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.49
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 2