2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 450358
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-10-8-20(9-11(2)23-10)16-18-6-4-13(19-16)14-7-12(15(21)22)3-5-17-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,22)/t10-,11+
• InChIKey: AFMFKNIJWZNHAW-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6411946
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.4022764
• LogD (pH = 7.4): -1.0372076
• Log P: 2.0395687
• 摩尔折射率: 84.5005 cm^3
• 极化性: 33.086544 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.26
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3