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

• ChemBase编号: 324281
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n2c(nc(c2)c2ccccc2)sc1)C(=O)N(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(C(=O)c1csc2n1cc(n2)c1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-20-9-8-14(10-20)21(2)17(23)16-12-24-18-19-15(11-22(16)18)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3
• InChIKey: PDNBVNXLFBWCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpyrrolidin-3-yl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpyrrolidin-3-yl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-(1-methyl-3-pyrrolidinyl)-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): -0.46524248
• LogD (pH = 7.4): 1.3012382
• Log P: 2.0111663
• 摩尔折射率: 107.6116 cm^3
• 极化性: 37.609352 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.11
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3