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

• ChemBase编号: 671644
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: n12c(cnc1cccc2)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C19H24N4S/c1-21(13-16-12-20-19-6-2-3-11-23(16)19)14-17-7-8-18(24-17)15-22-9-4-5-10-22/h2-3,6-8,11-12H,4-5,9-10,13-15H2,1H3
• InChIKey: WNMBBWXYJXXAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2940543
• LogD (pH = 7.4): 0.8597759
• Log P: 2.7379355
• 摩尔折射率: 101.7269 cm^3
• 极化性: 38.58661 Å^3
• 极化表面积: 23.78 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: 2.63
• LOG S: -2.92
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 6