2-(6-methoxynaphthalen-2-yl)-4-{6-methylthieno[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 342198
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c12c(N3CC(c4cc5c(cc(cc5)OC)cc4)OCC3)ncnc1sc(c2)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C22H21N3O2S/c1-14-9-19-21(23-13-24-22(19)28-14)25-7-8-27-20(12-25)17-4-3-16-11-18(26-2)6-5-15(16)10-17/h3-6,9-11,13,20H,7-8,12H2,1-2H3
• InChIKey: LZEJZJAGJPVVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-{6-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-{6-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.029644
• LogD (pH = 7.4): 5.039009
• Log P: 5.0391297
• 摩尔折射率: 112.0841 cm^3
• 极化性: 43.893345 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -6.96
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3