3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 580022
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H24N6OS/c1-4-24-14(21-22-18(24)25)9-13-5-7-23(8-6-13)16-15-11(2)12(3)26-17(15)20-10-19-16/h10,13H,4-9H2,1-3H3,(H,22,25)
• InChIKey: ZIPAAIJOUXXHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)methyl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-piperidinyl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.653603
• LogD (pH = 7.4): 3.6602933
• Log P: 3.6606894
• 摩尔折射率: 103.9788 cm^3
• 极化性: 38.765892 Å^3
• 极化表面积: 73.72 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: 1.56
• LOG S: -3.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4