5-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 698971
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(N2CCN(c3cc(=O)[nH]nc3)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C17H23N7O2/c25-14-2-1-5-24(12-14)15-3-4-18-17(20-15)23-8-6-22(7-9-23)13-10-16(26)21-19-11-13/h3-4,10-11,14,25H,1-2,5-9,12H2,(H,21,26)
• InChIKey: UHKFXFGOEONIGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379394
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.31045717
• LogD (pH = 7.4): 0.32798135
• Log P: 0.35012972
• 摩尔折射率: 101.0596 cm^3
• 极化性: 36.0835 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.17
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 3