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

• ChemBase编号: 770911
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(N3CCC(CC3)OCc3cnccc3)ncnc1onc2C
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H19N5O2/c1-12-15-16(19-11-20-17(15)24-21-12)22-7-4-14(5-8-22)23-10-13-3-2-6-18-9-13/h2-3,6,9,11,14H,4-5,7-8,10H2,1H3
• InChIKey: ANAINQHKELCUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-methyl-4-[4-(3-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): 1.0386037
• LogD (pH = 7.4): 1.1016066
• Log P: 1.1024791
• 摩尔折射率: 90.7094 cm^3
• 极化性: 34.006622 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: 0.61
• LOG S: -0.79
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4