3-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 589969
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(onc2C)ncnc1NCc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CNc1ncnc2c1c(C)no2)N1CCCCC1
• InChI: InChI=1S/C19H21N5O2/c1-13-16-17(21-12-22-18(16)26-23-13)20-11-14-5-7-15(8-6-14)19(25)24-9-3-2-4-10-24/h5-8,12H,2-4,9-11H2,1H3,(H,20,21,22)
• InChIKey: WOOKPTBLGHSCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3-methyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3-methyl-N-[4-(piperidin-1-ylcarbonyl)benzyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.189106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8674715
• LogD (pH = 7.4): 1.8720002
• Log P: 1.8720583
• 摩尔折射率: 101.1698 cm^3
• 极化性: 37.04134 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.77
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4