{imidazo[1,2-a]pyridin-3-ylmethyl}({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 506702
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n12c(cnc1cccc2)CN(Cc1cc(CN2CCCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H28N4O/c1-24(17-20-14-23-22-7-3-4-12-26(20)22)15-18-8-9-21(27-2)19(13-18)16-25-10-5-6-11-25/h3-4,7-9,12-14H,5-6,10-11,15-17H2,1-2H3
• InChIKey: MEHGXCZQYMMSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}({[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl})methylamine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4086368
• LogD (pH = 7.4): 0.9634489
• Log P: 2.5349433
• 摩尔折射率: 111.5161 cm^3
• 极化性: 42.465733 Å^3
• 极化表面积: 33.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.3
• 极化表面积: 33.01 Å^2
• 可自由旋转的化学键: 7