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

• ChemBase编号: 478448
• 分子式: C16H22FN7O2
• 平均质量: 363.3899832
• 单一同位素质量: 363.1819012
• SMILES: c1c(N2CC(OCC2)CCNc2nc(c(cn2)F)NC)cnn(c1=O)C
• Canonical SMILES: CNc1nc(NCCC2OCCN(C2)c2cnn(c(=O)c2)C)ncc1F
• InChI: InChI=1S/C16H22FN7O2/c1-18-15-13(17)9-20-16(22-15)19-4-3-12-10-24(5-6-26-12)11-7-14(25)23(2)21-8-11/h7-9,12H,3-6,10H2,1-2H3,(H2,18,19,20,22)
• InChIKey: JOQUIKOXDWEIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-{[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-{[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino}ethyl)morpholin-4-yl]-2-methylpyridazin-3-one
• 别名: 5-[2-(2-{[5-fluoro-4-(methylamino)-2-pyrimidinyl]amino}ethyl)-4-morpholinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.297937
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.4838667
• LogD (pH = 7.4): -0.26056534
• Log P: -0.25673497
• 摩尔折射率: 99.7787 cm^3
• 极化性: 34.79158 Å^3
• 极化表面积: 94.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.77
• 极化表面积: 97.2 Å^2