2-[(dimethylamino)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 567284
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C14H19N5OS/c1-18(2)8-13-16-10(9-21-13)14(20)17-12-7-15-11-5-3-4-6-19(11)12/h7,9H,3-6,8H2,1-2H3,(H,17,20)
• InChIKey: HARHANACRWBXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.0641012
• Log P: 1.1134703
• 摩尔折射率: 83.3394 cm^3
• 极化性: 31.116964 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.2186985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23658788

Provided by Chembridge

• Log P: 0.68
• LOG S: -2.01
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1