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

• ChemBase编号: 546896
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n12c(C(=O)N(CC3N(CCC3)C)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: CN1CCCC1CN(C(=O)c1csc2n1cc(n2)c1ccccc1)C
• InChI: InChI=1S/C19H22N4OS/c1-21-10-6-9-15(21)11-22(2)18(24)17-13-25-19-20-16(12-23(17)19)14-7-4-3-5-8-14/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3
• InChIKey: QKONHNPYBVCJCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23328325
• LogD (pH = 7.4): 1.5366118
• Log P: 2.528529
• 摩尔折射率: 112.2562 cm^3
• 极化性: 39.452206 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.1
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4