1-ethyl-4-{[methyl({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 316162
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(c(n2c(n1)scc2)CN(CC1CN(C(=O)C1)CC)C)C(=O)N1CCCC1
• Canonical SMILES: CCN1CC(CC1=O)CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H27N5O2S/c1-3-22-12-14(10-16(22)25)11-21(2)13-15-17(18(26)23-6-4-5-7-23)20-19-24(15)8-9-27-19/h8-9,14H,3-7,10-13H2,1-2H3
• InChIKey: JLCAKBKUKYXWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1918306
• LogD (pH = 7.4): -0.43302828
• Log P: 0.23359157
• 摩尔折射率: 117.9168 cm^3
• 极化性: 40.076347 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -0.75
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 5