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

• ChemBase编号: 754719
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: N(C(=O)C(N(Cc1n(ccn1)C)CCC)C)c1nccs1
• Canonical SMILES: CCCN(C(C(=O)Nc1nccs1)C)Cc1nccn1C
• InChI: InChI=1S/C14H21N5OS/c1-4-7-19(10-12-15-5-8-18(12)3)11(2)13(20)17-14-16-6-9-21-14/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,16,17,20)
• InChIKey: MAYWWEJVCMTTAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.581837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0168086
• LogD (pH = 7.4): 1.765797
• Log P: 1.7964376
• 摩尔折射率: 84.5893 cm^3
• 极化性: 31.922613 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.48
• LOG S: -2.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7