4-[1-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}phenyl)ethyl]morpholine

• ChemBase编号: 609095
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12scc(c1ncnc2c1ccc(C(N2CCOCC2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc2c1scc2C)N1CCOCC1
• InChI: InChI=1S/C19H21N3OS/c1-13-11-24-19-17(13)20-12-21-18(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: HWSUPOUHHGJBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}phenyl)ethyl]morpholine
• IUPAC传统名: 4-[1-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}phenyl)ethyl]morpholine
• 别名: 7-methyl-4-[4-(1-morpholin-4-ylethyl)phenyl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.092424
• LogD (pH = 7.4): 3.69123
• Log P: 3.997579
• 摩尔折射率: 97.5318 cm^3
• 极化性: 40.011185 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: 3.75
• LOG S: -3.87
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3