2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 530004
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(CN(c2nc(c3cc(C(=O)O)ccn3)ccn2)C)c(onc1C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H17N5O3/c1-10-13(11(2)25-21-10)9-22(3)17-19-7-5-14(20-17)15-8-12(16(23)24)4-6-18-15/h4-8H,9H2,1-3H3,(H,23,24)
• InChIKey: JSSYFOOTAJNSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• 摩尔折射率: 92.3842 cm^3
• 极化性: 34.870125 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6479518
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.20756601
• LogD (pH = 7.4): -1.2318798
• Log P: 1.820034

Provided by Chembridge

• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.54