3-fluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 759895
• 分子式: C19H21FN6O3
• 平均质量: 400.4068432
• 单一同位素质量: 400.16591678
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H21FN6O3/c1-24-16(27)10-13(11-22-24)25-8-9-29-14(12-25)5-6-21-19(28)17-18(20)26-7-3-2-4-15(26)23-17/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,21,28)
• InChIKey: LQZLCNJWXULLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.587354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.41686463
• LogD (pH = 7.4): -0.4168159
• Log P: -0.41678998
• 摩尔折射率: 105.9033 cm^3
• 极化性: 38.260868 Å^3
• 极化表面积: 91.54 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: 0.75
• LOG S: -2.76
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5