4-(4-fluorophenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-oxobutanamide

• ChemBase编号: 584866
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1ncnc(c1)N1CCOCC1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c20-15-3-1-14(2-4-15)17(25)5-6-19(26)21-12-16-11-18(23-13-22-16)24-7-9-27-10-8-24/h1-4,11,13H,5-10,12H2,(H,21,26)
• InChIKey: SKBVMNACTXGZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.19023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2566446
• LogD (pH = 7.4): 1.2813032
• Log P: 1.281627
• 摩尔折射率: 98.8607 cm^3
• 极化性: 36.79971 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 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: -3.11
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7