1-(4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 515833
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H19N3OS/c1-12-15(20-7-5-4-6-17(20)18-12)10-19(3)9-14-8-16(13(2)21)22-11-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: FBIPRRBAHGRISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.583558
• LogD (pH = 7.4): 1.865576
• Log P: 1.9473195
• 摩尔折射率: 90.8534 cm^3
• 极化性: 34.091007 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.59
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5