2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3,7-dimethylquinoline

• ChemBase编号: 506551
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: N1(c2nc3c(cc2C)ccc(c3)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc2cc(C)ccc2cc1C
• InChI: InChI=1S/C19H20N4/c1-4-18-20-9-15-10-23(11-17(15)21-18)19-13(3)8-14-6-5-12(2)7-16(14)22-19/h5-9H,4,10-11H2,1-3H3
• InChIKey: NZXATBCRXNRVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3,7-dimethylquinoline
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3,7-dimethylquinoline
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3,7-dimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8818407
• LogD (pH = 7.4): 4.7842317
• Log P: 4.8288407
• 摩尔折射率: 93.3644 cm^3
• 极化性: 36.00222 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.85
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2