[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 531623
• 分子式: C18H27N3S2
• 平均质量: 349.55708
• 单一同位素质量: 349.16463988
• SMILES: c1(nc(sc1C)C)C(N(Cc1sc(cc1)CN1CCCC1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C18H27N3S2/c1-13(18-14(2)22-15(3)19-18)20(4)11-16-7-8-17(23-16)12-21-9-5-6-10-21/h7-8,13H,5-6,9-12H2,1-4H3
• InChIKey: FXDUSYUKELIMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33305553
• LogD (pH = 7.4): 2.3888242
• Log P: 4.1095853
• 摩尔折射率: 100.6481 cm^3
• 极化性: 38.758896 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6