3-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 346136
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(NC(=O)CCNCc2n(cnc2)CC)nccs1
• Canonical SMILES: CCn1cncc1CNCCC(=O)Nc1nccs1
• InChI: InChI=1S/C12H17N5OS/c1-2-17-9-14-8-10(17)7-13-4-3-11(18)16-12-15-5-6-19-12/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16,18)
• InChIKey: JWSGQTHVKNJWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[(3-ethylimidazol-4-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.77022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1210227
• LogD (pH = 7.4): -0.42024618
• Log P: 0.4059505
• 摩尔折射率: 75.5266 cm^3
• 极化性: 28.254887 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.6
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7