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

• ChemBase编号: 679598
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n[nH]c(c1)CCC)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C24H30N6OS/c1-4-8-19-15-20(27-26-19)16-28(2)17-21-22(25-24-30(21)13-14-32-24)23(31)29(3)12-11-18-9-6-5-7-10-18/h5-7,9-10,13-15H,4,8,11-12,16-17H2,1-3H3,(H,26,27)
• InChIKey: NGXMAKNPTBTLDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.171883
• LogD (pH = 7.4): 3.6183436
• Log P: 3.628407
• 摩尔折射率: 141.8525 cm^3
• 极化性: 48.825882 Å^3
• 极化表面积: 69.53 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.63
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8