2-(dimethylamino)-1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 663330
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C20H26FN5O/c1-4-17-13-18(23-14-22-17)25-8-10-26(11-9-25)20(27)19(24(2)3)15-6-5-7-16(21)12-15/h5-7,12-14,19H,4,8-11H2,1-3H3
• InChIKey: DAGMHUATMNUDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
• 别名: 2-[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 105.0074 cm^3
• 极化性: 39.272625 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7131239
• LogD (pH = 7.4): 2.4859407
• Log P: 2.6287866