[3-(2-phenylethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol

• ChemBase编号: 383107
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(c2c(ncn1)scc2)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1ccs2)CCc1ccccc1
• InChI: InChI=1S/C20H23N3OS/c24-14-20(10-7-16-5-2-1-3-6-16)9-4-11-23(13-20)18-17-8-12-25-19(17)22-15-21-18/h1-3,5-6,8,12,15,24H,4,7,9-11,13-14H2
• InChIKey: NWKBPRWRMXCZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenylethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• 别名: [3-(2-phenylethyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.069963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.319722
• LogD (pH = 7.4): 4.3310866
• Log P: 4.3312335
• 摩尔折射率: 102.8405 cm^3
• 极化性: 39.332817 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.94
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5