1-methyl-1-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea

• ChemBase编号: 676985
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CN(C(=O)N)C)CCC1
• Canonical SMILES: NC(=O)N(CC(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C16H22N6O2S/c1-20(16(17)24)9-14(23)21-5-2-3-12(7-21)15-18-4-6-22(15)8-13-10-25-11-19-13/h4,6,10-12H,2-3,5,7-9H2,1H3,(H2,17,24)
• InChIKey: ORNHMTMIQQSNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 1-methyl-1-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)urea
• 别名: N-methyl-N-(2-oxo-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.415736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3205279
• LogD (pH = 7.4): -0.70530075
• Log P: -0.6794707
• 摩尔折射率: 93.8694 cm^3
• 极化性: 35.762497 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.92
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5