N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 412459
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: N1=C(C(=O)NCCNc2ncccc2C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C13H17N5O2/c1-9-3-2-6-14-12(9)15-7-8-16-13(20)10-4-5-11(19)18-17-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,15)(H,16,20)(H,18,19)
• InChIKey: XKLCBKGFGYIIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1341149
• LogD (pH = 7.4): -0.05175899
• Log P: 0.1187335
• 摩尔折射率: 75.3618 cm^3
• 极化性: 27.69297 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.96
• LOG S: -1.7
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 5