2-(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 419122
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-15-17(14-27(2)25-15)19-10-11-22-21(24-19)23-12-13-28-20(29)9-8-18(26-28)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: UIXIHXOSOYDBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-6-phenylpyridazin-3-one
• 别名: 2-(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}ethyl)-6-phenyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.006287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.203207
• LogD (pH = 7.4): 2.2056086
• Log P: 2.2056391
• 摩尔折射率: 124.7523 cm^3
• 极化性: 42.562492 Å^3
• 极化表面积: 88.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.45
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6