6-(2,5-dimethylfuran-3-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 724188
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1cc(CN2CCSCC2)ccc1
• Canonical SMILES: Cc1oc(c(c1)c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCSCC1)C
• InChI: InChI=1S/C21H23N3O2S/c1-14-10-18(15(2)26-14)19-12-20(25)23-21(22-19)17-5-3-4-16(11-17)13-24-6-8-27-9-7-24/h3-5,10-12H,6-9,13H2,1-2H3,(H,22,23,25)
• InChIKey: GHBYEDWSGKVOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2,5-dimethyl-3-furyl)-2-[3-(4-thiomorpholinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.066108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1879045
• LogD (pH = 7.4): 1.9149826
• Log P: 2.2309206
• 摩尔折射率: 112.4189 cm^3
• 极化性: 41.763893 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.77
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4