5-{4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 698710
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(N2CCN(c3cc(=O)[nH]nc3)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C18H19N7O/c1-13-9-16(22-18(21-13)14-3-2-4-19-11-14)25-7-5-24(6-8-25)15-10-17(26)23-20-12-15/h2-4,9-12H,5-8H2,1H3,(H,23,26)
• InChIKey: XPCMBEMYZADILX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379395
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9383498
• LogD (pH = 7.4): 1.380715
• Log P: 1.3910596
• 摩尔折射率: 111.0272 cm^3
• 极化性: 36.930576 Å^3
• 极化表面积: 86.61 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: 1
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3