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

• ChemBase编号: 548508
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1c([nH]cc1C)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H17N3OS/c1-9-5-14-13(15-9)7-16(3)6-11-4-12(10(2)17)18-8-11/h4-5,8H,6-7H2,1-3H3,(H,14,15)
• InChIKey: DJIINMHUBFXOAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4910214
• LogD (pH = 7.4): 1.172863
• Log P: 1.1957111
• 摩尔折射率: 73.3793 cm^3
• 极化性: 27.95657 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5