2-[4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide

• ChemBase编号: 563858
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C(CC(=O)Nc2c(F)cccc2)COCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CC1COCCN1C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C21H23FN4O3/c1-13-16(11-23-20(24-13)14-6-7-14)21(28)26-8-9-29-12-15(26)10-19(27)25-18-5-3-2-4-17(18)22/h2-5,11,14-15H,6-10,12H2,1H3,(H,25,27)
• InChIKey: QITUAUIXMUZZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-[4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide
• 别名: 2-{4-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-3-morpholinyl}-N-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.927936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8396058
• LogD (pH = 7.4): 1.8396866
• Log P: 1.8397002
• 摩尔折射率: 106.2316 cm^3
• 极化性: 39.407295 Å^3
• 极化表面积: 84.42 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: -0.13
• LOG S: -3.3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5