N-[(2,3-dimethoxyphenyl)methyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 409932
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(cc(nc1)OC)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1ncnc(c1)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C14H17N3O3/c1-18-11-6-4-5-10(14(11)20-3)8-15-12-7-13(19-2)17-9-16-12/h4-7,9H,8H2,1-3H3,(H,15,16,17)
• InChIKey: AXEZLUIKFTUXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-6-methoxypyrimidin-4-amine
• 别名: N-(2,3-dimethoxybenzyl)-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.921103
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8760521
• LogD (pH = 7.4): 1.9616767
• Log P: 1.962888
• 摩尔折射率: 77.5453 cm^3
• 极化性: 28.680609 Å^3
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.4
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 6