N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 789729
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H15N5O2/c1-17-12(19)6-5-9(16-17)13(20)15-11-8-14-10-4-2-3-7-18(10)11/h5-6,8H,2-4,7H2,1H3,(H,15,20)
• InChIKey: VFDWIDZKKPBRPD-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}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.943222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3440868
• LogD (pH = 7.4): 0.28253135
• Log P: 0.3098079
• 摩尔折射率: 74.4481 cm^3
• 极化性: 26.905499 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.97
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 2