4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}morpholine-2-carboxylic acid

• ChemBase编号: 702261
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: C1(C(=O)O)CN(Cc2cnc(c3sccc3)nc2)CCO1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C14H15N3O3S/c18-14(19)11-9-17(3-4-20-11)8-10-6-15-13(16-7-10)12-2-1-5-21-12/h1-2,5-7,11H,3-4,8-9H2,(H,18,19)
• InChIKey: XSLQIOWQBBDPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}morpholine-2-carboxylic acid
• 别名: 4-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6389153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3981164
• LogD (pH = 7.4): -2.0059233
• Log P: -1.3722336
• 摩尔折射率: 88.4704 cm^3
• 极化性: 30.579681 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -4.04
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4