[(4,6-dimethylpyridin-2-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 764355
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: c1(cc(sc1)CN(Cc1nc(cc(c1)C)C)C)CN1CCCC1
• Canonical SMILES: CN(Cc1cc(C)cc(n1)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C19H27N3S/c1-15-8-16(2)20-18(9-15)12-21(3)13-19-10-17(14-23-19)11-22-6-4-5-7-22/h8-10,14H,4-7,11-13H2,1-3H3
• InChIKey: NYSFWBLUBQNGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,6-dimethylpyridin-2-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(4,6-dimethylpyridin-2-yl)methyl](methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(4,6-dimethylpyridin-2-yl)-N-methyl-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8895343
• LogD (pH = 7.4): 1.913183
• Log P: 3.4077823
• 摩尔折射率: 99.1405 cm^3
• 极化性: 38.264717 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: 2.93
• LOG S: -1.8
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6