N-benzyl-N-methyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 609931
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c1(nc2n(c1CNCCN1C(=O)NCC1)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C1NCCN1CCNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H26N6O2/c1-26(16-17-7-3-2-4-8-17)21(29)20-18(28-12-6-5-9-19(28)25-20)15-23-10-13-27-14-11-24-22(27)30/h2-9,12,23H,10-11,13-16H2,1H3,(H,24,30)
• InChIKey: QJWGMKPMYMAQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[2-(2-oxo-1-imidazolidinyl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7786653
• LogD (pH = 7.4): -0.048417024
• Log P: 0.61035967
• 摩尔折射率: 116.069 cm^3
• 极化性: 43.596046 Å^3
• 极化表面积: 81.98 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: 2
• Log P: 1.01
• LOG S: -4.07
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 8