N-(4-fluoro-2-methylphenyl)-2-({2-methylimidazo[1,2-a]pyrimidin-3-yl}formamido)propanamide

• ChemBase编号: 330292
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)C(NC(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C18H18FN5O2/c1-10-9-13(19)5-6-14(10)23-16(25)12(3)21-17(26)15-11(2)22-18-20-7-4-8-24(15)18/h4-9,12H,1-3H3,(H,21,26)(H,23,25)
• InChIKey: QNDLZPKIHMTFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-({2-methylimidazo[1,2-a]pyrimidin-3-yl}formamido)propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-({2-methylimidazo[1,2-a]pyrimidin-3-yl}formamido)propanamide
• 别名: N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.697435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.070078
• LogD (pH = 7.4): 1.0701542
• Log P: 1.0701554
• 摩尔折射率: 97.3471 cm^3
• 极化性: 34.830784 Å^3
• 极化表面积: 88.39 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.61
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4