5-(4-{[(5-acetylpyridin-2-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 335573
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2ncc(C(=O)C)cc2)CC1)C
• Canonical SMILES: CC(=O)c1ccc(nc1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(24)15-3-4-17(20-11-15)19-10-14-5-7-23(8-6-14)16-9-18(25)22(2)21-12-16/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,19,20)
• InChIKey: KDDMETJPXIDRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[(5-acetylpyridin-2-yl)amino]methyl}piperidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[(5-acetylpyridin-2-yl)amino]methyl}piperidin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-(4-{[(5-acetyl-2-pyridinyl)amino]methyl}-1-piperidinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.090368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07955985
• LogD (pH = 7.4): 0.2767623
• Log P: 0.2800204
• 摩尔折射率: 99.644 cm^3
• 极化性: 35.953445 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: 1.03
• LOG S: -2.57
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5