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

• ChemBase编号: 513120
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: n1c(noc1CN(c1nc(c2cc(C(=O)O)ccn2)ccn1)C)C1CC1
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H16N6O3/c1-23(9-14-21-15(22-26-14)10-2-3-10)17-19-7-5-12(20-17)13-8-11(16(24)25)4-6-18-13/h4-8,10H,2-3,9H2,1H3,(H,24,25)
• InChIKey: JPXSAUWKZBTSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6404896
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.62932724
• LogD (pH = 7.4): -0.8482537
• Log P: 2.2697659
• 摩尔折射率: 93.1677 cm^3
• 极化性: 35.216763 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

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.88
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6