2-(2,6-dimethoxy-4-methylphenyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 554590
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(c2c(cc(cc2OC)C)OC)nc(ccn1)NC
• Canonical SMILES: COc1cc(C)cc(c1c1nccc(n1)NC)OC
• InChI: InChI=1S/C14H17N3O2/c1-9-7-10(18-3)13(11(8-9)19-4)14-16-6-5-12(15-2)17-14/h5-8H,1-4H3,(H,15,16,17)
• InChIKey: IZXXBTVYGIYPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylpyrimidin-4-amine
• 别名: 2-(2,6-dimethoxy-4-methylphenyl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6660705
• LogD (pH = 7.4): 2.6883962
• Log P: 2.6886888
• 摩尔折射率: 86.6083 cm^3
• 极化性: 28.59538 Å^3
• 极化表面积: 56.27 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.36
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4