2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 691876
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1=C(CCC(=O)N1CCNc1ncnc(c1)OC)c1ccccc1
• Canonical SMILES: COc1ncnc(c1)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-24-16-11-15(19-12-20-16)18-9-10-22-17(23)8-7-14(21-22)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,18,19,20)
• InChIKey: MMQYRWRPVIWBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 18.860939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5158061
• LogD (pH = 7.4): 1.6069248
• Log P: 1.6082225
• 摩尔折射率: 92.5674 cm^3
• 极化性: 34.048138 Å^3
• 极化表面积: 79.71 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: 2.6
• LOG S: -3.79
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 6