5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 456322
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](CO)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2S/c1-23(11-9-16-6-3-2-4-7-16)20(27)19-18(25-12-13-28-21(25)22-19)14-24-10-5-8-17(24)15-26/h2-4,6-7,12-13,17,26H,5,8-11,14-15H2,1H3/t17-/m0/s1
• InChIKey: ACYKFSLOWDAQLZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.111936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35486653
• LogD (pH = 7.4): 1.8850353
• Log P: 2.1270883
• 摩尔折射率: 123.3035 cm^3
• 极化性: 42.404068 Å^3
• 极化表面积: 61.08 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.7
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7