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

• ChemBase编号: 595238
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1ccc(CN2CCSCC2)cc1
• Canonical SMILES: O=c1[nH]c(nc(c1)c1ccncc1)c1ccc(cc1)CN1CCSCC1
• InChI: InChI=1S/C20H20N4OS/c25-19-13-18(16-5-7-21-8-6-16)22-20(23-19)17-3-1-15(2-4-17)14-24-9-11-26-12-10-24/h1-8,13H,9-12,14H2,(H,22,23,25)
• InChIKey: VKKHMSFKHHTUFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.084607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7754065
• LogD (pH = 7.4): 0.98671323
• Log P: 1.4463942
• 摩尔折射率: 107.4492 cm^3
• 极化性: 40.472004 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: 2.02
• LOG S: -3.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4