3-{2-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 524181
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c12c(N3CCC(CC3)NCCc3[nH]c(=O)[nH]n3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCC(CC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H21N7OS/c1-10-8-25-14-13(10)18-9-19-15(14)23-6-3-11(4-7-23)17-5-2-12-20-16(24)22-21-12/h8-9,11,17H,2-7H2,1H3,(H2,20,21,22,24)
• InChIKey: BUANRWFFICKPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.421371
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5766212
• LogD (pH = 7.4): -0.3052581
• Log P: 0.60379785
• 摩尔折射率: 96.936 cm^3
• 极化性: 37.346348 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.68
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5