N-benzyl-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: 792064
• 分子式: C21H23N7O2
• 平均质量: 405.45302
• 单一同位素质量: 405.19132301
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1[nH]c(=O)[nH]n1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H23N7O2/c1-26(14-17-22-21(30)25-24-17)13-16-19(23-18-10-6-7-11-28(16)18)20(29)27(2)12-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H2,22,24,25,30)
• InChIKey: MXJSHQHPHXTBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-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-benzyl-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-benzyl-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: 8.417816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95038784
• LogD (pH = 7.4): 1.1299042
• Log P: 1.1707338
• 摩尔折射率: 114.0755 cm^3
• 极化性: 42.493034 Å^3
• 极化表面积: 94.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 102.39 Å^2
• 可自由旋转的化学键: 7