3-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 479698
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2[nH]c(=O)[nH]n2)CC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C14H17N7OS/c22-14-18-11(19-20-14)7-15-9-1-4-21(5-2-9)13-12-10(3-6-23-12)16-8-17-13/h3,6,8-9,15H,1-2,4-5,7H2,(H2,18,19,20,22)
• InChIKey: FQVRDAGYRYCTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.560936
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5133457
• LogD (pH = 7.4): 0.16890065
• Log P: 0.42286554
• 摩尔折射率: 87.1954 cm^3
• 极化性: 33.757805 Å^3
• 极化表面积: 94.54 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: 3
• Log P: 0.38
• LOG S: -1.94
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4