2-{[(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 544672
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-16-17(20-13(2)21-18(16)25-22-12)23-9-5-7-15(10-23)24-11-14-6-3-4-8-19-14/h3-4,6,8,15H,5,7,9-11H2,1-2H3
• InChIKey: WZOWNIWXOISWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3,6-dimethyl-4-[3-(2-pyridinylmethoxy)-1-piperidinyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4562402
• LogD (pH = 7.4): 2.4644318
• Log P: 2.4645371
• 摩尔折射率: 94.5908 cm^3
• 极化性: 35.767445 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.8
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4