methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 356615
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(n(ccn1)C)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C16H24N4S/c1-18(13-16-17-7-10-19(16)2)11-14-5-6-15(21-14)12-20-8-3-4-9-20/h5-7,10H,3-4,8-9,11-13H2,1-2H3
• InChIKey: GDIBGZMABSXHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• Log P: 2.2100031
• 摩尔折射率: 89.1495 cm^3
• 极化性: 34.199566 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8828182
• LogD (pH = 7.4): 0.5335518

Provided by Chembridge

• Log P: 1.59
• LOG S: -1.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0