4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 364967
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)CN(C(=O)c2cnc(nc2)NCC)CC1)c1c(C)cccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C18H21N5O2/c1-3-19-18-20-10-14(11-21-18)17(25)22-8-9-23(16(24)12-22)15-7-5-4-6-13(15)2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: BUIIENGQTIDFIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.250859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97426116
• LogD (pH = 7.4): 0.9743466
• Log P: 0.9743477
• 摩尔折射率: 97.0325 cm^3
• 极化性: 35.41091 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: 0.15
• LOG S: -3.11
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4