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

• ChemBase编号: 674235
• 分子式: C18H14FN5OS
• 平均质量: 367.4000632
• 单一同位素质量: 367.09030931
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1c(nccc1)N
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C18H14FN5OS/c19-13-5-1-3-11(7-13)14-9-24-15(10-26-18(24)23-14)17(25)22-8-12-4-2-6-21-16(12)20/h1-7,9-10H,8H2,(H2,20,21)(H,22,25)
• InChIKey: GNDHYCZXCKFRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.938525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2740513
• LogD (pH = 7.4): 2.178891
• Log P: 2.2356782
• 摩尔折射率: 109.8152 cm^3
• 极化性: 37.1169 Å^3
• 极化表面积: 85.31 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.65
• 极化表面积: 85.31 Å^2