6-(2-methyl-1,3-thiazol-4-yl)-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 839976
• 分子式: C19H20N4OS2
• 平均质量: 384.5183
• 单一同位素质量: 384.10785328
• SMILES: c1(nc(c2nc(sc2)C)cc(=O)[nH]1)c1c(CN2CCSCC2)cccc1
• Canonical SMILES: Cc1scc(n1)c1cc(=O)[nH]c(n1)c1ccccc1CN1CCSCC1
• InChI: InChI=1S/C19H20N4OS2/c1-13-20-17(12-26-13)16-10-18(24)22-19(21-16)15-5-3-2-4-14(15)11-23-6-8-25-9-7-23/h2-5,10,12H,6-9,11H2,1H3,(H,21,22,24)
• InChIKey: BVBCKGNMKUHVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[2-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-methyl-1,3-thiazol-4-yl)-2-[2-(thiomorpholin-4-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.059737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3625758
• LogD (pH = 7.4): 1.393577
• Log P: 1.8236417
• 摩尔折射率: 108.8832 cm^3
• 极化性: 40.91157 Å^3
• 极化表面积: 57.59 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: 2.24
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4