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

• ChemBase编号: 599870
• 分子式: C15H21N3S2
• 平均质量: 307.47734
• 单一同位素质量: 307.11768969
• SMILES: s1c(ccc1CN(Cc1nccs1)C)CN1CCCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C15H21N3S2/c1-17(12-15-16-6-9-19-15)10-13-4-5-14(20-13)11-18-7-2-3-8-18/h4-6,9H,2-3,7-8,10-12H2,1H3
• InChIKey: OPMRPTKNCUEZOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2189051
• LogD (pH = 7.4): 1.0989356
• Log P: 2.7635899
• 摩尔折射率: 86.5064 cm^3
• 极化性: 33.400723 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: 2.82
• LOG S: -2.84
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6