6-chloro-3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylimidazo[1,2-a]pyridine

• ChemBase编号: 489475
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C17H16ClN5O/c1-3-14-19-6-11-7-22(9-13(11)21-14)17(24)16-10(2)20-15-5-4-12(18)8-23(15)16/h4-6,8H,3,7,9H2,1-2H3
• InChIKey: PEGHETXWOIGWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylimidazo[1,2-a]pyridine
• IUPAC传统名: 6-chloro-3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylimidazo[1,2-a]pyridine
• 别名: 6-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.64237
• LogD (pH = 7.4): 1.7030767
• Log P: 1.7039107
• 摩尔折射率: 92.6426 cm^3
• 极化性: 34.168938 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.56
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2