4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 847228
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H21N5O3S/c1-10-11(2)26-17-15(10)16(18-9-19-17)22-4-5-24-12(7-22)6-14-20-13(8-23-3)21-25-14/h9,12H,4-8H2,1-3H3
• InChIKey: HAZUSNSYIQPGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1222253
• LogD (pH = 7.4): 3.1285746
• Log P: 3.1286561
• 摩尔折射率: 99.9322 cm^3
• 极化性: 36.973488 Å^3
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5