1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}-2-phenoxyethan-1-one

• ChemBase编号: 726448
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CCN(C(=O)COc3ccccc3)CC2)ncc(c1N(C)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(c(n1)N(C)C)C)COc1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-15-13-20-19(21-18(15)22(2)3)24-11-9-23(10-12-24)17(25)14-26-16-7-5-4-6-8-16/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: LPBZXEHOHCRFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{4-[4-(dimethylamino)-5-methylpyrimidin-2-yl]piperazin-1-yl}-2-phenoxyethanone
• 别名: N,N,5-trimethyl-2-[4-(phenoxyacetyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.56279
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5807817
• LogD (pH = 7.4): 2.5611959
• Log P: 2.6434057
• 摩尔折射率: 103.1636 cm^3
• 极化性: 38.06961 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5