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

• ChemBase编号: 688474
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2NC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C17H18N4OS/c1-10-6-7-15-19-13(9-21(15)8-10)17(22)20-12-4-3-5-14-16(12)18-11(2)23-14/h6-9,12H,3-5H2,1-2H3,(H,20,22)
• InChIKey: COLLOHGPJKFUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5826285
• LogD (pH = 7.4): 2.5942123
• Log P: 2.5943615
• 摩尔折射率: 90.5152 cm^3
• 极化性: 33.597324 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.75
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 2