2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 388721
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: N1(C(CC(=O)O)COCC1)Cc1nc(ncc1)C(C)C
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H21N3O3/c1-10(2)14-15-4-3-11(16-14)8-17-5-6-20-9-12(17)7-13(18)19/h3-4,10,12H,5-9H2,1-2H3,(H,18,19)
• InChIKey: RALKGVHBIQNNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: {4-[(2-isopropylpyrimidin-4-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(2-isopropyl-4-pyrimidinyl)methyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.826695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.053548
• LogD (pH = 7.4): -2.1098154
• Log P: -0.86287904
• 摩尔折射率: 74.0973 cm^3
• 极化性: 28.909351 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.91
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5