N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase编号: 374884
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Sc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H19N5O2S/c1-9-7-13(21)19-15(17-9)23-10(2)14(22)18-12-8-16-11-5-3-4-6-20(11)12/h7-8,10H,3-6H2,1-2H3,(H,18,22)(H,17,19,21)
• InChIKey: BXAINFNYLZVLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.69733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55045956
• LogD (pH = 7.4): 1.1769757
• Log P: 1.2257583
• 摩尔折射率: 91.1333 cm^3
• 极化性: 33.662117 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4