6-phenyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 644607
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(nc(cc(=O)[nH]1)c1ccccc1)c1c(CN2CCSCC2)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCSCC1)c1ccccc1
• InChI: InChI=1S/C21H21N3OS/c25-20-14-19(16-6-2-1-3-7-16)22-21(23-20)18-9-5-4-8-17(18)15-24-10-12-26-13-11-24/h1-9,14H,10-13,15H2,(H,22,23,25)
• InChIKey: NSTCYDJFLLOHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-phenyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-phenyl-2-[2-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.071342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4692682
• LogD (pH = 7.4): 2.2257228
• Log P: 2.6608186
• 摩尔折射率: 109.6061 cm^3
• 极化性: 41.384495 Å^3
• 极化表面积: 44.7 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: 3.09
• LOG S: -4.49
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4