4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid

• ChemBase编号: 320847
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(cc(ncn1)N(CC)C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCN(c1ncnc(c1)N1CCN(CC1)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H25N5O2/c1-3-22(2)17-12-18(21-14-20-17)24-10-8-23(9-11-24)13-15-4-6-16(7-5-15)19(25)26/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,25,26)
• InChIKey: UNIOXLFSILPZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid
• 别名: 4-[(4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6801145
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.33153716
• LogD (pH = 7.4): 0.2677894
• Log P: 0.3256489
• 摩尔折射率: 104.874 cm^3
• 极化性: 38.25813 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6