N-methyl-N-(2-phenylethyl)-5-(piperidin-1-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 699120
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(c(n2c(n1)scc2)CN1CCCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCCCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4OS/c1-23(13-10-17-8-4-2-5-9-17)20(26)19-18(16-24-11-6-3-7-12-24)25-14-15-27-21(25)22-19/h2,4-5,8-9,14-15H,3,6-7,10-13,16H2,1H3
• InChIKey: IXGLIMYHZGMAIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.41107
• LogD (pH = 7.4): 2.9515553
• Log P: 3.2019918
• 摩尔折射率: 121.942 cm^3
• 极化性: 41.773746 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.1
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6