5-[3-({[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 504596
• 分子式: C18H24FN7O2
• 平均质量: 389.4272632
• 单一同位素质量: 389.19755126
• SMILES: n1c(c(cnc1NCC1CN(c2cc(=O)n(nc2)C)CC1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H24FN7O2/c1-24-16(27)8-14(10-22-24)26-3-2-13(12-26)9-20-18-21-11-15(19)17(23-18)25-4-6-28-7-5-25/h8,10-11,13H,2-7,9,12H2,1H3,(H,20,21,23)
• InChIKey: CJSADPZACTZIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-({[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-({[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-(3-{[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 16.195248
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.16074155
• LogD (pH = 7.4): 0.3220166
• Log P: 0.32455435
• 摩尔折射率: 107.0281 cm^3
• 极化性: 37.73104 Å^3
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.02
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5