1-(diethylamino)-3-(2-methoxy-5-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 617642
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1c(C)nc2n1cccc2)C)O)CC
• InChI: InChI=1S/C25H36N4O3/c1-6-28(7-2)16-21(30)18-32-24-14-20(11-12-23(24)31-5)15-27(4)17-22-19(3)26-25-10-8-9-13-29(22)25/h8-14,21,30H,6-7,15-18H2,1-5H3
• InChIKey: ILPZJEAQQOSOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.487648
• LogD (pH = 7.4): -0.14480312
• Log P: 2.2633736
• 摩尔折射率: 129.9659 cm^3
• 极化性: 49.92468 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.64
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8