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

• ChemBase编号: 658395
• 分子式: C25H34N4OS
• 平均质量: 438.62866
• 单一同位素质量: 438.24533273
• SMILES: c1(c(n2c(n1)scc2)CN(CCCC1CCCC1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)CCCC1CCCC1
• InChI: InChI=1S/C25H34N4OS/c1-27(15-8-13-20-11-6-7-12-20)19-22-23(26-25-29(22)17-18-31-25)24(30)28(2)16-14-21-9-4-3-5-10-21/h3-5,9-10,17-18,20H,6-8,11-16,19H2,1-2H3
• InChIKey: JWXXROPBEFMRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3-cyclopentylpropyl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(3-cyclopentylpropyl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(3-cyclopentylpropyl)(methyl)amino]methyl}-N-methyl-N-(2-phenylethyl)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): 2.3539011
• LogD (pH = 7.4): 4.1193314
• Log P: 4.832524
• 摩尔折射率: 140.223 cm^3
• 极化性: 49.140255 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.65
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 10