4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 771394
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H23N5O3/c1-4-20-19-21-11-14(12-22-19)18(26)23-9-10-24(17(25)13(23)2)15-5-7-16(27-3)8-6-15/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,21,22)
• InChIKey: ZOYPEPKKINQTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.011357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.871933
• LogD (pH = 7.4): 0.8720182
• Log P: 0.8720193
• 摩尔折射率: 102.9484 cm^3
• 极化性: 38.021503 Å^3
• 极化表面积: 87.66 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: 0.0
• LOG S: -3.2
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5