7-[(8-methoxy-2H-chromen-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 863563
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12n(cnc2)CCN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H19N3O2/c1-21-16-4-2-3-14-7-13(11-22-17(14)16)9-19-5-6-20-12-18-8-15(20)10-19/h2-4,7-8,12H,5-6,9-11H2,1H3
• InChIKey: LUOFBQSHBLQJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(8-methoxy-2H-chromen-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[(8-methoxy-2H-chromen-3-yl)methyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-[(8-methoxy-2H-chromen-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47009566
• LogD (pH = 7.4): 1.2109549
• Log P: 1.2685382
• 摩尔折射率: 86.0137 cm^3
• 极化性: 32.638702 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.83
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 3