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

• ChemBase编号: 614616
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: c1(cc(sc1)CN(Cc1cc2c(nccc2)cc1)C)CN1CCCC1
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H25N3S/c1-23(13-17-6-7-21-19(11-17)5-4-8-22-21)15-20-12-18(16-25-20)14-24-9-2-3-10-24/h4-8,11-12,16H,2-3,9-10,13-15H2,1H3
• InChIKey: VXNYAZFWCWRBCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.62
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.4692742
• LogD (pH = 7.4): 1.9154514
• Log P: 4.056846
• 摩尔折射率: 106.1082 cm^3
• 极化性: 42.30486 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
• 质子受体: 3