2-(4-{[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 497618
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2ccc(OCC(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H21N5O4/c18-17-19-14(9-15(23)20-17)22-7-5-21(6-8-22)10-12-1-3-13(4-2-12)26-11-16(24)25/h1-4,9H,5-8,10-11H2,(H,24,25)(H3,18,19,20,23)
• InChIKey: UXCXTXREGOKPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0944138
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.3817973
• LogD (pH = 7.4): -2.5704563
• Log P: -2.3293755
• 摩尔折射率: 104.3643 cm^3
• 极化性: 35.878918 Å^3
• 极化表面积: 120.49 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: 6
• 质子供体: 3
• Log P: 0.16
• LOG S: -3.27
• 极化表面积: 124.78 Å^2
• 可自由旋转的化学键: 6