(2-methoxyethyl)(propan-2-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 488980
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(c(n2c(n1)scc2)CN(C(C)C)CCOC)C(=O)N1CCCC1
• Canonical SMILES: COCCN(C(C)C)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-13(2)20(8-10-23-3)12-14-15(16(22)19-6-4-5-7-19)18-17-21(14)9-11-24-17/h9,11,13H,4-8,10,12H2,1-3H3
• InChIKey: XQVDELXWUMVJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(propan-2-yl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: isopropyl(2-methoxyethyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-(2-methoxyethyl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7314636
• LogD (pH = 7.4): 0.9799103
• Log P: 1.4706963
• 摩尔折射率: 108.1843 cm^3
• 极化性: 36.588043 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.18
• LOG S: -1.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5