(2E)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide

• ChemBase编号: 450573
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)/C=C/c2ncccc2)CC1)C
• Canonical SMILES: O=C(/C=C/c1ccccn1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23N5O2/c1-23-19(26)12-17(14-22-23)24-10-7-15(8-11-24)13-21-18(25)6-5-16-4-2-3-9-20-16/h2-6,9,12,14-15H,7-8,10-11,13H2,1H3,(H,21,25)/b6-5+
• InChIKey: NCIVVWYOZSRHEE-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3-(pyridin-2-yl)prop-2-enamide
• 别名: (2E)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3-pyridin-2-ylacrylamide

理论计算性质

JChem

• Acid pKa: 15.407775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4306123
• LogD (pH = 7.4): 0.4678742
• Log P: 0.46837223
• 摩尔折射率: 102.0076 cm^3
• 极化性: 37.635254 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5