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

• ChemBase编号: 560073
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: n1c(C(=O)NCCNc2nccc(c2)C)ccc(=O)[nH]1
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C13H15N5O2/c1-9-4-5-14-11(8-9)15-6-7-16-13(20)10-2-3-12(19)18-17-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,20)(H,18,19)
• InChIKey: ZLWWPEKVJFTJTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 27.44379 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
• Acid pKa: 9.69953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1127528
• LogD (pH = 7.4): -0.051807225
• Log P: 0.24413547
• 摩尔折射率: 76.4318 cm^3

Provided by Chembridge

• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.97