N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 475709
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)scc2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-20(17(23)16-13-22-9-10-24-18(22)19-16)11-14-7-8-21(12-14)15-5-3-2-4-6-15/h2-6,9-10,13-14H,7-8,11-12H2,1H3
• InChIKey: LBKOJHMQQUIBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3010638
• LogD (pH = 7.4): 2.450331
• Log P: 2.4526086
• 摩尔折射率: 108.08 cm^3
• 极化性: 35.87744 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4