N-butyl-3-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 841127
• 分子式: C23H27FN6O
• 平均质量: 422.4984832
• 单一同位素质量: 422.22303773
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nc2c([nH]1)cc(cc2)F)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1nc3c([nH]1)cc(cc3)F)C)cccc2)C
• InChI: InChI=1S/C23H27FN6O/c1-4-5-11-29(3)23(31)22-19(30-12-7-6-8-21(30)27-22)14-28(2)15-20-25-17-10-9-16(24)13-18(17)26-20/h6-10,12-13H,4-5,11,14-15H2,1-3H3,(H,25,26)
• InChIKey: JDNJRQRRSUJAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.080256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1148853
• LogD (pH = 7.4): 2.8309934
• Log P: 2.8552887
• 摩尔折射率: 119.7965 cm^3
• 极化性: 45.940224 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.94
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6