N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 547281
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C(=O)(c1c(ncnc1)C)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1cncnc1C)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O2/c1-11-14(8-16-10-17-11)15(20)18-13(9-19)7-12-5-3-2-4-6-12/h2-6,8,10,13,19H,7,9H2,1H3,(H,18,20)/t13-/m0/s1
• InChIKey: QGTJPAPYXFXSRV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.314046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63819855
• LogD (pH = 7.4): 0.6382206
• Log P: 0.6382214
• 摩尔折射率: 76.619 cm^3
• 极化性: 28.881907 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.85
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5