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

• ChemBase编号: 575963
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1cnc(nc1)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-13-17(10-14-4-2-1-3-5-14)23-19(25)16-11-21-18(22-12-16)15-6-8-20-9-7-15/h1-9,11-12,17,24H,10,13H2,(H,23,25)/t17-/m0/s1
• InChIKey: ODQASPHDQXSZIM-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5445077
• LogD (pH = 7.4): 1.5464354
• Log P: 1.5464606
• 摩尔折射率: 105.2817 cm^3
• 极化性: 36.49294 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.65
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6