1-[1-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}phenyl)ethyl]piperidine

• ChemBase编号: 507401
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(c(nc(n1)C)c1ccc(C(N3CCCCC3)C)cc1)c(no2)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)c1ccc(cc1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C20H24N4O/c1-13-18-19(21-15(3)22-20(18)25-23-13)17-9-7-16(8-10-17)14(2)24-11-5-4-6-12-24/h7-10,14H,4-6,11-12H2,1-3H3
• InChIKey: RJVFXNZKQSREDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}phenyl)ethyl]piperidine
• IUPAC传统名: 1-[1-(4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}phenyl)ethyl]piperidine
• 别名: 3,6-dimethyl-4-[4-(1-piperidin-1-ylethyl)phenyl]isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32886785
• LogD (pH = 7.4): 1.6279773
• Log P: 3.849711
• 摩尔折射率: 99.5282 cm^3
• 极化性: 39.587704 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.53
• LOG S: -2.81
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3