5,6-dimethoxy-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 352675
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: n1c2n(nc1Cn1c(=O)c3c(cc1)c(c(cc3)OC)OC)cccn2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C17H15N5O3/c1-24-13-5-4-12-11(15(13)25-2)6-9-21(16(12)23)10-14-19-17-18-7-3-8-22(17)20-14/h3-9H,10H2,1-2H3
• InChIKey: NMSAXDMFCAPMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9579513
• LogD (pH = 7.4): 1.957953
• Log P: 1.957953
• 摩尔折射率: 102.9291 cm^3
• 极化性: 33.656506 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.92
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4