5-ethyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 514364
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(nc(ncc1CC)C)N[C@H](c1cc(OC)ccc1)C
• Canonical SMILES: CCc1cnc(nc1N[C@H](c1cccc(c1)OC)C)C
• InChI: InChI=1S/C16H21N3O/c1-5-13-10-17-12(3)19-16(13)18-11(2)14-7-6-8-15(9-14)20-4/h6-11H,5H2,1-4H3,(H,17,18,19)/t11-/m0/s1
• InChIKey: NAHLGLLDUYBDIY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.959337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8978913
• LogD (pH = 7.4): 3.575479
• Log P: 3.598008
• 摩尔折射率: 82.9908 cm^3
• 极化性: 30.838018 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.34
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5