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

• ChemBase编号: 468581
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C22H21N3O2S/c1-14-23-21(19-7-10-28-22(19)24-14)25-8-9-27-20(13-25)17-4-3-16-12-18(26-2)6-5-15(16)11-17/h3-7,10-12,20H,8-9,13H2,1-2H3
• InChIKey: INECWDMIDDWXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-2-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): 4.796479
• LogD (pH = 7.4): 4.8940477
• Log P: 4.8954487
• 摩尔折射率: 111.6522 cm^3
• 极化性: 43.89733 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -6.8
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3