N-butyl-N-methyl-3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 667898
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1[nH]c(=O)[nH]n1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(Cc1n[nH]c(=O)[nH]1)C)cccc2)C
• InChI: InChI=1S/C18H25N7O2/c1-4-5-9-24(3)17(26)16-13(25-10-7-6-8-15(25)20-16)11-23(2)12-14-19-18(27)22-21-14/h6-8,10H,4-5,9,11-12H2,1-3H3,(H2,19,21,22,27)
• InChIKey: SVPMSUDTOOAMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({methyl[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.417817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5495571
• LogD (pH = 7.4): 0.729324
• Log P: 0.77015966
• 摩尔折射率: 103.3365 cm^3
• 极化性: 38.446774 Å^3
• 极化表面积: 94.34 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.07
• 极化表面积: 102.39 Å^2
• 可自由旋转的化学键: 6