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

• ChemBase编号: 532312
• 分子式: C21H25N3S
• 平均质量: 351.5083
• 单一同位素质量: 351.17691882
• SMILES: s1c(ccc1CN(Cc1nc2c(cc1)cccc2)C)CN1CCCC1
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H25N3S/c1-23(14-18-9-8-17-6-2-3-7-21(17)22-18)15-19-10-11-20(25-19)16-24-12-4-5-13-24/h2-3,6-11H,4-5,12-16H2,1H3
• InChIKey: YULARZOQAAAGAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2715252
• LogD (pH = 7.4): 2.529484
• Log P: 4.270757
• 摩尔折射率: 105.3701 cm^3
• 极化性: 42.308807 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: 3.36
• LOG S: -3.62
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6