6-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 834760
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1=C(CCC(=O)N2CCC(c3ncncc3C)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C17H23N5O2/c1-12-10-18-11-19-17(12)13-6-8-22(9-7-13)16(24)5-3-14-2-4-15(23)21-20-14/h10-11,13H,2-9H2,1H3,(H,21,23)
• InChIKey: LCBLOZFDNQRIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.033891
• LogD (pH = 7.4): 0.03394263
• Log P: 0.03395605
• 摩尔折射率: 89.9695 cm^3
• 极化性: 34.123055 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.68
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4