N-(2-methyl-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 423072
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)C(NC(=O)c2sccc2)(C)C)CC1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5O2S/c1-18(2,20-16(24)14-5-4-12-26-14)17(25)23-10-8-22(9-11-23)13-15-19-6-7-21(15)3/h4-7,12H,8-11,13H2,1-3H3,(H,20,24)
• InChIKey: WFYNWEVCWASQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-methyl-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)thiophene-2-carboxamide
• 别名: N-(1,1-dimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-2-oxoethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22482872
• LogD (pH = 7.4): 0.8099591
• Log P: 0.8303317
• 摩尔折射率: 101.6716 cm^3
• 极化性: 38.620724 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5