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

• ChemBase编号: 402166
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2c(OC(C(=O)O)C)cccc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCN(CC1)c1cc(=O)[nH]c(n1)N)C
• InChI: InChI=1S/C18H23N5O4/c1-12(17(25)26)27-14-5-3-2-4-13(14)11-22-6-8-23(9-7-22)15-10-16(24)21-18(19)20-15/h2-5,10,12H,6-9,11H2,1H3,(H,25,26)(H3,19,20,21,24)
• InChIKey: OWVCNJRXGXVXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5214186
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.7436755
• LogD (pH = 7.4): -2.0636973
• Log P: -1.7091389
• 摩尔折射率: 108.8582 cm^3
• 极化性: 37.70983 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: 0.5
• LOG S: -2.35
• 极化表面积: 124.78 Å^2
• 可自由旋转的化学键: 6