4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-amine

• ChemBase编号: 509511
• 分子式: C13H15N3O
• 平均质量: 229.2777
• 单一同位素质量: 229.12151212
• SMILES: n1c(nc(cc1OC)c1c(cccc1C)C)N
• Canonical SMILES: COc1nc(N)nc(c1)c1c(C)cccc1C
• InChI: InChI=1S/C13H15N3O/c1-8-5-4-6-9(2)12(8)10-7-11(17-3)16-13(14)15-10/h4-7H,1-3H3,(H2,14,15,16)
• InChIKey: SVFYGDLFSNBJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-amine
• 别名: 4-(2,6-dimethylphenyl)-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.0813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.374498
• LogD (pH = 7.4): 3.3960187
• Log P: 3.3963003
• 摩尔折射率: 68.992 cm^3
• 极化性: 26.693144 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.54
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2