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

• ChemBase编号: 372527
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cnc(nc2)c2cnccc2)CC1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H19N7O2/c1-24-17(27)9-16(13-23-24)25-5-7-26(8-6-25)19(28)15-11-21-18(22-12-15)14-3-2-4-20-10-14/h2-4,9-13H,5-8H2,1H3
• InChIKey: RSTAQMYZABDOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-(4-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.16232948
• LogD (pH = 7.4): -0.1541202
• Log P: -0.15401432
• 摩尔折射率: 115.4621 cm^3
• 极化性: 38.734314 Å^3
• 极化表面积: 94.89 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: 6
• 质子供体: 0
• Log P: -1.28
• LOG S: -2.17
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 3