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

• ChemBase编号: 328244
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N[C@@H](Cc2ccccc2)CO)cn1)O
• Canonical SMILES: OC[C@@H](NC(=O)c1cnc(nc1O)c1csc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c1-11-20-15(10-26-11)16-19-8-14(18(25)22-16)17(24)21-13(9-23)7-12-5-3-2-4-6-12/h2-6,8,10,13,23H,7,9H2,1H3,(H,21,24)(H,19,22,25)/t13-/m0/s1
• InChIKey: VLARSYNBUYBZAU-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.591
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9564407
• LogD (pH = 7.4): 2.9561727
• Log P: 2.9564443
• 摩尔折射率: 109.0101 cm^3
• 极化性: 37.592983 Å^3
• 极化表面积: 108.23 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: 6
• 质子供体: 3
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 6