2-(2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 642115
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1c(noc1C)CCN(c1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: Cc1onc(n1)CCN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H16N6O3/c1-10-19-14(21-25-10)5-8-22(2)16-18-7-4-12(20-16)13-9-11(15(23)24)3-6-17-13/h3-4,6-7,9H,5,8H2,1-2H3,(H,23,24)
• InChIKey: OEUNAAJYEKFVLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.10500893
• LogD (pH = 7.4): -1.3725815
• Log P: 1.7181034
• 摩尔折射率: 90.4679 cm^3
• 极化性: 34.027023 Å^3
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6508126
• 质子受体: 8

Provided by Chembridge

• 质子供体: 1
• Log P: 1.49
• LOG S: -2.95
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8