1-(2,4-dimethoxypyrimidin-5-yl)isoquinoline

• ChemBase编号: 398988
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: c1(c(nc(nc1)OC)OC)c1c2c(ccn1)cccc2
• Canonical SMILES: COc1nc(OC)ncc1c1nccc2c1cccc2
• InChI: InChI=1S/C15H13N3O2/c1-19-14-12(9-17-15(18-14)20-2)13-11-6-4-3-5-10(11)7-8-16-13/h3-9H,1-2H3
• InChIKey: GFBCFTXHGFMWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethoxypyrimidin-5-yl)isoquinoline
• IUPAC传统名: 1-(2,4-dimethoxypyrimidin-5-yl)isoquinoline
• 别名: 1-(2,4-dimethoxypyrimidin-5-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8092175
• LogD (pH = 7.4): 2.8124747
• Log P: 2.8125165
• 摩尔折射率: 74.9657 cm^3
• 极化性: 31.191952 Å^3
• 极化表面积: 57.13 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.63
• 极化表面积: 57.13 Å^2
• 可自由旋转的化学键: 3