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

• ChemBase编号: 625275
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n12c(ncc1CNCc1cc(OCC(CN(C(C)C)C)O)c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1cnc2n1cccc2
• InChI: InChI=1S/C23H32N4O3/c1-17(2)26(3)15-20(28)16-30-22-11-18(8-9-21(22)29-4)12-24-13-19-14-25-23-7-5-6-10-27(19)23/h5-11,14,17,20,24,28H,12-13,15-16H2,1-4H3
• InChIKey: PFIMEGPAMFHIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[({imidazo[1,2-a]pyridin-3-ylmethyl}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}amino)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(5-{[(imidazo[1,2-a]pyridin-3-ylmethyl)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: 2
• LogD (pH = 5.5): -4.2954063
• LogD (pH = 7.4): -0.9020681
• Log P: 1.8087225
• 摩尔折射率: 119.7499 cm^3
• 极化性: 46.315464 Å^3
• 极化表面积: 71.26 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: 2
• Log P: 1.5
• LOG S: -2.58
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9