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

• ChemBase编号: 769953
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: n1c([nH]c(=O)cc1C1CCNCC1)c1ccc(CN2CCSCC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCSCC1)C1CCNCC1
• InChI: InChI=1S/C20H26N4OS/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/h1-4,13,16,21H,5-12,14H2,(H,22,23,25)
• InChIKey: AZZQPZVDPUCTCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.065569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1124964
• LogD (pH = 7.4): -1.4974436
• Log P: 0.72183704
• 摩尔折射率: 109.9679 cm^3
• 极化性: 41.718414 Å^3
• 极化表面积: 56.73 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: 2
• Log P: 1.49
• LOG S: -3.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4