6-(2-methoxy-5-methylphenyl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 832437
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: c1(c2cc(ncn2)NC(C)C)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1ncnc(c1)NC(C)C)C
• InChI: InChI=1S/C15H19N3O/c1-10(2)18-15-8-13(16-9-17-15)12-7-11(3)5-6-14(12)19-4/h5-10H,1-4H3,(H,16,17,18)
• InChIKey: OBEFKIZGWWXKNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxy-5-methylphenyl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-6-(2-methoxy-5-methylphenyl)pyrimidin-4-amine
• 别名: N-isopropyl-6-(2-methoxy-5-methylphenyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.986755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2606785
• LogD (pH = 7.4): 3.2789419
• Log P: 3.2791798
• 摩尔折射率: 78.6656 cm^3
• 极化性: 30.461227 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.02
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4