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

• ChemBase编号: 549126
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(nc2n(c1CNC(C1CC1)C1CC1)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CNC(C1CC1)C1CC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C23H28N4OS/c1-26(12-11-16-5-3-2-4-6-16)22(28)21-19(27-13-14-29-23(27)25-21)15-24-20(17-7-8-17)18-9-10-18/h2-6,13-14,17-18,20,24H,7-12,15H2,1H3
• InChIKey: YCAYXUIPCOAXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(dicyclopropylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(dicyclopropylmethyl)amino]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(dicyclopropylmethyl)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: 1
• LogD (pH = 5.5): 0.5338728
• LogD (pH = 7.4): 1.9766473
• Log P: 3.5894995
• 摩尔折射率: 128.0595 cm^3
• 极化性: 44.728184 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.11
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 9