5-(dimethylamino)-2-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 625904
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H25N7O2/c1-13-9-14(2)21-18(20-13)24-7-5-23(6-8-24)17(27)12-25-16(26)10-15(11-19-25)22(3)4/h9-11H,5-8,12H2,1-4H3
• InChIKey: YWKSCPOMIHTDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59091
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6344995
• LogD (pH = 7.4): -0.5246274
• Log P: -0.523025
• 摩尔折射率: 104.5939 cm^3
• 极化性: 37.941353 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.59
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4