N-methyl-N-(2-phenylethyl)-5-({[4-(1H-pyrazol-1-yl)butan-2-yl]amino}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 513866
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: c1(nc2n(c1CNC(CCn1nccc1)C)ccs2)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(CCn1cccn1)NCc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H28N6OS/c1-18(9-14-28-12-6-11-25-28)24-17-20-21(26-23-29(20)15-16-31-23)22(30)27(2)13-10-19-7-4-3-5-8-19/h3-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-2H3
• InChIKey: SMYRWXBUZVPMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-5-({[4-(1H-pyrazol-1-yl)butan-2-yl]amino}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-5-({[4-(pyrazol-1-yl)butan-2-yl]amino}methyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-5-({[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}methyl)-N-(2-phenylethyl)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): -0.20871258
• LogD (pH = 7.4): 1.4214435
• Log P: 2.6746933
• 摩尔折射率: 146.7819 cm^3
• 极化性: 46.987926 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.4
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 10