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

• ChemBase编号: 333951
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c12c(N3CCC(C(c4sccc4)O)CC3)ncnc1onc2C
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H18N4O2S/c1-10-13-15(17-9-18-16(13)22-19-10)20-6-4-11(5-7-20)14(21)12-3-2-8-23-12/h2-3,8-9,11,14,21H,4-7H2,1H3
• InChIKey: VCGDAFPWDMTNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: [1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1065392
• LogD (pH = 7.4): 2.1102269
• Log P: 2.1102743
• 摩尔折射率: 89.4932 cm^3
• 极化性: 33.511826 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.32
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3