(2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

• ChemBase编号: 5039
• 分子式: C13H15N5O2S2
• 平均质量: 337.4205
• 单一同位素质量: 337.06671675
• SMILES: [C@H](C(=O)NC)(NC(=O)Nc1nnc(s1)S)Cc1ccccc1
• Canonical SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(s1)S
• InChI: InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
• InChIKey: RKWXKADYTDWZIJ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
• IUPAC传统名: (2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
• 别名: 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE

登记号

• PubChem SID: 160968471; 99443861
• PubChem CID: 4369084

理论计算性质

JChem

• Acid pKa: 6.7581377
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4352138
• LogD (pH = 7.4): 0.79239905
• Log P: 1.4576473
• 摩尔折射率: 88.6984 cm^3
• 极化性: 32.765507 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.21
• LOG S: -4.36
• 溶解度: 1.48e-02 g/l

详细说明

DrugBank - DB07390

Drug information: experimental