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

• ChemBase编号: 490250
• 分子式: C26H34N4OS
• 平均质量: 450.63936
• 单一同位素质量: 450.24533273
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CC1)C1CCCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCC(C1)C1CCCCC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C26H34N4OS/c1-28(14-12-20-8-4-2-5-9-20)25(31)24-23(30-16-17-32-26(30)27-24)19-29-15-13-22(18-29)21-10-6-3-7-11-21/h2,4-5,8-9,16-17,21-22H,3,6-7,10-15,18-19H2,1H3
• InChIKey: KWZZJLGEICEQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(3-cyclohexylpyrrolidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(3-cyclohexyl-1-pyrrolidinyl)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): 2.0087934
• LogD (pH = 7.4): 3.7807064
• Log P: 4.7239637
• 摩尔折射率: 142.963 cm^3
• 极化性: 50.252895 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.13
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7