3-[(5-ethylpyrimidin-2-yl)amino]-3-(4-methylphenyl)propan-1-ol

• ChemBase编号: 578812
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(NC(c2ccc(cc2)C)CCO)ncc(cn1)CC
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1ncc(cn1)CC
• InChI: InChI=1S/C16H21N3O/c1-3-13-10-17-16(18-11-13)19-15(8-9-20)14-6-4-12(2)5-7-14/h4-7,10-11,15,20H,3,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: OIHIAMFRTXGGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethylpyrimidin-2-yl)amino]-3-(4-methylphenyl)propan-1-ol
• IUPAC传统名: 3-[(5-ethylpyrimidin-2-yl)amino]-3-(4-methylphenyl)propan-1-ol
• 别名: 3-[(5-ethylpyrimidin-2-yl)amino]-3-(4-methylphenyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.54609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8250759
• LogD (pH = 7.4): 2.826787
• Log P: 2.826809
• 摩尔折射率: 82.986 cm^3
• 极化性: 30.78457 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.74
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6