N-methyl-N-(2-phenylethyl)-5-{[(pyridin-2-ylmethyl)amino]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 340743
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(nc2n(c1CNCc1ncccc1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCc1ccccn1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C22H23N5OS/c1-26(12-10-17-7-3-2-4-8-17)21(28)20-19(27-13-14-29-22(27)25-20)16-23-15-18-9-5-6-11-24-18/h2-9,11,13-14,23H,10,12,15-16H2,1H3
• InChIKey: XBQKOEVONUNUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-5-{[(pyridin-2-ylmethyl)amino]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-5-{[(pyridin-2-ylmethyl)amino]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-(2-phenylethyl)-5-{[(2-pyridinylmethyl)amino]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.2
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3005382
• LogD (pH = 7.4): 2.471612
• Log P: 2.5568504
• 摩尔折射率: 126.4388 cm^3
• 极化性: 43.829685 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4