2-[2-(2,2-diethylmorpholin-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 785122
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H22N4O3/c1-3-18(4-2)12-22(9-10-25-18)17-20-8-6-14(21-17)15-11-13(16(23)24)5-7-19-15/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: PJHGAGQIWWKGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,2-diethylmorpholin-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(2,2-diethylmorpholin-4-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(2,2-diethylmorpholin-4-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6411693
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3113226
• LogD (pH = 7.4): -0.12816139
• Log P: 2.9486847
• 摩尔折射率: 93.7679 cm^3
• 极化性: 36.763706 Å^3
• 极化表面积: 88.44 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: 3.18
• LOG S: -4.41
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5