3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 669222
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n12c(nc(c1)CNC(=O)Nc1ccc(CN3CCOCC3)cc1)ccc(c2)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H25N5O2/c1-16-2-7-20-23-19(15-26(20)13-16)12-22-21(27)24-18-5-3-17(4-6-18)14-25-8-10-28-11-9-25/h2-7,13,15H,8-12,14H2,1H3,(H2,22,24,27)
• InChIKey: YSSJEKKOXGSYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.5273075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16310194
• LogD (pH = 7.4): 1.7970825
• Log P: 1.929653
• 摩尔折射率: 111.1216 cm^3
• 极化性: 41.3485 Å^3
• 极化表面积: 70.9 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5