3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 730273
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12n(cc(n1)CNC(=O)Nc1c(CN3CCCCC3)cccc1)ccc(c2)C
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C22H27N5O/c1-17-9-12-27-16-19(24-21(27)13-17)14-23-22(28)25-20-8-4-3-7-18(20)15-26-10-5-2-6-11-26/h3-4,7-9,12-13,16H,2,5-6,10-11,14-15H2,1H3,(H2,23,25,28)
• InChIKey: YPJIDZSEJSWLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.074486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35381415
• LogD (pH = 7.4): 1.9497367
• Log P: 2.9985197
• 摩尔折射率: 114.1891 cm^3
• 极化性: 42.502113 Å^3
• 极化表面积: 61.67 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: 2
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5