2-(ethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 364553
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(N[C@H]([C@@H](c1ccccc1)O)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C16H20N4O2/c1-3-17-16-18-9-13(10-19-16)15(22)20-11(2)14(21)12-7-5-4-6-8-12/h4-11,14,21H,3H2,1-2H3,(H,20,22)(H,17,18,19)/t11-,14-/m0/s1
• InChIKey: HUMLPCWBPAMYJU-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.525728
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1430476
• LogD (pH = 7.4): 1.1431357
• Log P: 1.1431371
• 摩尔折射率: 86.5797 cm^3
• 极化性: 31.939026 Å^3
• 极化表面积: 87.14 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: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.17
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6