1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 544808
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n12c(cnc1cccc2)CN(Cc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C24H34N4O3/c1-18(2)27(4)16-21(29)17-31-23-12-19(9-10-22(23)30-5)14-26(3)15-20-13-25-24-8-6-7-11-28(20)24/h6-13,18,21,29H,14-17H2,1-5H3
• InChIKey: VVODPJIQXKIEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3281288
• LogD (pH = 7.4): -0.11739047
• Log P: 2.1917706
• 摩尔折射率: 125.0446 cm^3
• 极化性: 48.158096 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.21
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9