4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 724688
• 分子式: C10H15N3O4
• 平均质量: 241.2438
• 单一同位素质量: 241.10625598
• SMILES: c1(c(ncnc1)NCC(O)COCC)C(=O)O
• Canonical SMILES: CCOCC(CNc1ncncc1C(=O)O)O
• InChI: InChI=1S/C10H15N3O4/c1-2-17-5-7(14)3-12-9-8(10(15)16)4-11-6-13-9/h4,6-7,14H,2-3,5H2,1H3,(H,15,16)(H,11,12,13)
• InChIKey: HMJALBAONBPEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid
• 别名: 4-[(3-ethoxy-2-hydroxypropyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5194175
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2868212
• LogD (pH = 7.4): -2.7748027
• Log P: -1.0176035
• 摩尔折射率: 62.2404 cm^3
• 极化性: 22.667673 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.79
• LOG S: -0.65
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7