5-(dimethylamino)-2-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 588644
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CC(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H23N7O2/c1-21(2)14-11-15(25)24(20-12-14)13-16(26)22-7-4-8-23(10-9-22)17-18-5-3-6-19-17/h3,5-6,11-12H,4,7-10,13H2,1-2H3
• InChIKey: PTYQUMWPSGNZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.602971
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.7279886
• LogD (pH = 7.4): -0.7258331
• Log P: -0.7258056
• 摩尔折射率: 100.2763 cm^3
• 极化性: 36.259426 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: -2.28
• LOG S: -1.17
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4