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

• ChemBase编号: 659374
• 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(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1ccs2)Cc1ccccc1C
• InChI: InChI=1S/C20H23N3OS/c1-15-5-2-3-6-16(15)11-20(13-24)8-4-9-23(12-20)18-17-7-10-25-19(17)22-14-21-18/h2-3,5-7,10,14,24H,4,8-9,11-13H2,1H3
• InChIKey: VVLPEOODNTXJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3885775
• LogD (pH = 7.4): 4.3999395
• Log P: 4.4000864
• 摩尔折射率: 103.2807 cm^3
• 极化性: 39.254375 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.93
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4