N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 418591
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(C(=O)NCc2nc3n(c2)cccc3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C14H13N5O2/c1-18-13(20)6-5-11(17-18)14(21)15-8-10-9-19-7-3-2-4-12(19)16-10/h2-7,9H,8H2,1H3,(H,15,21)
• InChIKey: VAGOBLSZWMQOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.893166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6403571
• LogD (pH = 7.4): -0.11874197
• Log P: -0.104645334
• 摩尔折射率: 77.8167 cm^3
• 极化性: 28.38734 Å^3
• 极化表面积: 79.07 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.88
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 3