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

• ChemBase编号: 480439
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n12c(C(=O)N(CC(CN3CCCC3)C)C)csc1nc(c2)c1ccccc1
• Canonical SMILES: CC(CN1CCCC1)CN(C(=O)c1csc2n1cc(n2)c1ccccc1)C
• InChI: InChI=1S/C21H26N4OS/c1-16(13-24-10-6-7-11-24)12-23(2)20(26)19-15-27-21-22-18(14-25(19)21)17-8-4-3-5-9-17/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3
• InChIKey: OSXLCYSHYJTQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-methyl-3-(pyrrolidin-1-yl)propyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-methyl-N-[2-methyl-3-(1-pyrrolidinyl)propyl]-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): -0.39315182
• LogD (pH = 7.4): 0.8457802
• Log P: 3.0080452
• 摩尔折射率: 121.8678 cm^3
• 极化性: 43.138893 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.04
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6