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

• ChemBase编号: 347232
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O2/c1-3-20-18-21-8-13(9-22-18)17(26)23-11-16(25)24(10-12(23)2)15-6-4-5-14(19)7-15/h4-9,12H,3,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: SVVUBZSJJZUMLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4814597
• LogD (pH = 7.4): 1.4815449
• Log P: 1.481546
• 摩尔折射率: 101.2149 cm^3
• 极化性: 37.391163 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.7
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4