N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 823167
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NC(c1nc2c(s1)CCCC2)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C17H18N4OS/c1-11(17-20-13-4-2-3-5-14(13)23-17)19-16(22)12-6-7-15-18-8-9-21(15)10-12/h6-11H,2-5H2,1H3,(H,19,22)
• InChIKey: WWIGDAUXLJVKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.106862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6867181
• LogD (pH = 7.4): 2.292926
• Log P: 2.317672
• 摩尔折射率: 90.5499 cm^3
• 极化性: 33.667923 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.23
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3