1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 840205
• 分子式: C18H27N9O
• 平均质量: 385.46668
• 单一同位素质量: 385.23385653
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(c2c3c([nH]cn3)ncn2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H27N9O/c1-4-26-16(23-27(18(26)28)9-8-24(2)3)13-6-5-7-25(10-13)17-14-15(20-11-19-14)21-12-22-17/h11-13H,4-10H2,1-3H3,(H,19,20,21,22)
• InChIKey: RCMNRWSGQWBJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(9H-purin-6-yl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(9H-purin-6-yl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.847189
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4979486
• LogD (pH = 7.4): 0.37668878
• Log P: 1.020665
• 摩尔折射率: 107.6384 cm^3
• 极化性: 40.447243 Å^3
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.17
• 极化表面积: 100.76 Å^2
• 可自由旋转的化学键: 6