1-[4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 498173
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(scc(c1)CN(CCCc1n(ccn1)C)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CCCc1nccn1C
• InChI: InChI=1S/C15H21N3OS/c1-12(19)14-9-13(11-20-14)10-17(2)7-4-5-15-16-6-8-18(15)3/h6,8-9,11H,4-5,7,10H2,1-3H3
• InChIKey: JQBRRXCOBHHIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913771
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2121959
• LogD (pH = 7.4): 1.119919
• Log P: 1.813691
• 摩尔折射率: 83.1389 cm^3
• 极化性: 31.554739 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7