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

• ChemBase编号: 849243
• 分子式: C23H31N5OS
• 平均质量: 425.59014
• 单一同位素质量: 425.22493164
• SMILES: c1(nc2n(c1CNCCN1CCCCC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNCCN1CCCCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C23H31N5OS/c1-26(14-10-19-8-4-2-5-9-19)22(29)21-20(28-16-17-30-23(28)25-21)18-24-11-15-27-12-6-3-7-13-27/h2,4-5,8-9,16-17,24H,3,6-7,10-15,18H2,1H3
• InChIKey: JDGAUWPRIUDXDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14139086
• LogD (pH = 7.4): 1.6027476
• Log P: 2.8375883
• 摩尔折射率: 134.6664 cm^3
• 极化性: 46.983425 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.29
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 9