{imidazo[1,2-a]pyridin-3-ylmethyl}({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase编号: 706200
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n12c(cnc1cccc2)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C16H21N5O/c1-19(13-16-17-6-8-20(16)9-10-22-2)12-14-11-18-15-5-3-4-7-21(14)15/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: YYVHCJBEQXOZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}({[1-(2-methoxyethyl)imidazol-2-yl]methyl})methylamine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7893425
• LogD (pH = 7.4): 0.41600555
• Log P: 0.47681743
• 摩尔折射率: 87.1912 cm^3
• 极化性: 32.874924 Å^3
• 极化表面积: 47.59 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: 1.08
• LOG S: -1.3
• 极化表面积: 47.59 Å^2
• 可自由旋转的化学键: 7