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

• ChemBase编号: 573431
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(sc(c2C)C)ncnc1c1c(CN2CCOCC2)cccc1
• Canonical SMILES: Cc1c(C)sc2c1c(ncn2)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H21N3OS/c1-13-14(2)24-19-17(13)18(20-12-21-19)16-6-4-3-5-15(16)11-22-7-9-23-10-8-22/h3-6,12H,7-11H2,1-2H3
• InChIKey: QJIVSQFIWBFKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(2-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}phenyl)methyl]morpholine
• 别名: 5,6-dimethyl-4-[2-(morpholin-4-ylmethyl)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): 2.4338768
• LogD (pH = 7.4): 3.96537
• Log P: 4.2084765
• 摩尔折射率: 98.4939 cm^3
• 极化性: 39.24258 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: 2.88
• LOG S: -3.13
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3