4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 559642
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-2-20-19-21-12-17(13-22-19)14-23-10-11-24(18(25)15-23)9-8-16-6-4-3-5-7-16/h3-7,12-13H,2,8-11,14-15H2,1H3,(H,20,21,22)
• InChIKey: FPNXPFODQSATRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.006989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.241165
• LogD (pH = 7.4): 1.455949
• Log P: 1.4595065
• 摩尔折射率: 101.2522 cm^3
• 极化性: 37.848557 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7