4,6-dimethoxy-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 423789
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(nc(cc(n1)OC)OC)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C16H23N5O4/c1-22-8-6-12-17-15(25-20-12)11-5-4-7-21(10-11)16-18-13(23-2)9-14(19-16)24-3/h9,11H,4-8,10H2,1-3H3
• InChIKey: YSFGPRIGAGHDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine
• 别名: 4,6-dimethoxy-2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.5290022
• LogD (pH = 7.4): 2.5549119
• Log P: 2.5552526
• 摩尔折射率: 93.1265 cm^3
• 极化性: 34.087353 Å^3
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.05
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 7