ethyl 4-{[6-chloro-2-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 334470
• 分子式: C18H24ClN5O3
• 平均质量: 393.86786
• 单一同位素质量: 393.15676733
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCN(C(=O)OCC)CC1)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C18H24ClN5O3/c1-4-27-18(26)23-9-7-22(8-10-23)12-14-16(17(25)21(2)3)20-15-6-5-13(19)11-24(14)15/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: KVBTYZSMCLYBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[6-chloro-2-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[6-chloro-2-(dimethylcarbamoyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-chloro-2-[(dimethylamino)carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80588144
• LogD (pH = 7.4): 0.956645
• Log P: 0.9589478
• 摩尔折射率: 104.3547 cm^3
• 极化性: 39.19712 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3