4-[1-(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]morpholine

• ChemBase编号: 833113
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(scc2C)ncnc1c1ccc(C(N2CCOCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc2c1c(C)cs2)N1CCOCC1
• InChI: InChI=1S/C19H21N3OS/c1-13-11-24-19-17(13)18(20-12-21-19)16-5-3-15(4-6-16)14(2)22-7-9-23-10-8-22/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: YNROFEUFOXJMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]morpholine
• IUPAC传统名: 4-[1-(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}phenyl)ethyl]morpholine
• 别名: 5-methyl-4-[4-(1-morpholin-4-ylethyl)phenyl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0550306
• LogD (pH = 7.4): 3.662738
• Log P: 3.9791908
• 摩尔折射率: 97.8564 cm^3
• 极化性: 39.325287 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.69
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3