N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 372896
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: c12nc(cn1CCS2)CNC(=O)c1sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H19N5OS2/c21-14(17-7-11-9-20-5-6-22-15(20)18-11)12-8-16-13(23-12)10-19-3-1-2-4-19/h8-9H,1-7,10H2,(H,17,21)
• InChIKey: BESPWARNCWRCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.298368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0479843
• LogD (pH = 7.4): 0.99731445
• Log P: 1.0515629
• 摩尔折射率: 92.8446 cm^3
• 极化性: 35.199654 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5