6-(1-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 393876
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2ccc(c3nnsc3)cc2)CCC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCCN(C1)Cc1ccc(cc1)c1csnn1
• InChI: InChI=1S/C18H19N5OS/c24-18-8-16(19-12-20-18)15-2-1-7-23(10-15)9-13-3-5-14(6-4-13)17-11-25-22-21-17/h3-6,8,11-12,15H,1-2,7,9-10H2,(H,19,20,24)
• InChIKey: UREQVPOXUQBESD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-{1-[4-(1,2,3-thiadiazol-4-yl)benzyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.656628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1451062
• LogD (pH = 7.4): 0.31145597
• Log P: 1.6027303
• 摩尔折射率: 99.7748 cm^3
• 极化性: 38.37849 Å^3
• 极化表面积: 70.48 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.7
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4