(2S)-2-{[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]formamido}-3-phenylpropanamide

• ChemBase编号: 830595
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccccc2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnc(nc1O)Cn1cncn1)Cc1ccccc1
• InChI: InChI=1S/C17H17N7O3/c18-15(25)13(6-11-4-2-1-3-5-11)22-16(26)12-7-20-14(23-17(12)27)8-24-10-19-9-21-24/h1-5,7,9-10,13H,6,8H2,(H2,18,25)(H,22,26)(H,20,23,27)/t13-/m0/s1
• InChIKey: ZAADOOFECXEKQJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]formamido}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]formamido}-3-phenylpropanamide
• 别名: N-{[4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-5-yl]carbonyl}-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 10.771334
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.7428767
• LogD (pH = 7.4): 0.74291027
• Log P: 0.7430923
• 摩尔折射率: 108.2123 cm^3
• 极化性: 35.69669 Å^3
• 极化表面积: 148.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.19
• LOG S: -3.03
• 极化表面积: 148.91 Å^2
• 可自由旋转的化学键: 7