N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 607226
• 分子式: C29H29N5O2
• 平均质量: 479.57286
• 单一同位素质量: 479.23212519
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCC(Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C)CNC(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C29H29N5O2/c1-21(17-31-29(35)27-20-34-15-4-3-7-28(34)32-27)36-25-11-8-22(9-12-25)18-33(2)19-23-10-13-26-24(16-23)6-5-14-30-26/h3-16,20-21H,17-19H2,1-2H3,(H,31,35)
• InChIKey: ZRTFXWHEWHGAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.644629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1081043
• LogD (pH = 7.4): 2.8478305
• Log P: 4.103865
• 摩尔折射率: 141.5871 cm^3
• 极化性: 55.206543 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.82
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 9