7-{2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 852203
• 分子式: C18H26N8O3
• 平均质量: 402.45084
• 单一同位素质量: 402.21278673
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CCn1c(=O)n(c(n1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCNC1
• InChI: InChI=1S/C18H26N8O3/c1-4-25-14(12-6-5-7-19-10-12)21-26(18(25)29)9-8-24-11-20-15-13(24)16(27)23(3)17(28)22(15)2/h11-12,19H,4-10H2,1-3H3
• InChIKey: YDJWRLSGDNGXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 7-{2-[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]ethyl}-1,3-dimethylpurine-2,6-dione
• 别名: 7-[2-(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3490002
• LogD (pH = 7.4): -2.097831
• Log P: -0.21338351
• 摩尔折射率: 105.8474 cm^3
• 极化性: 39.50794 Å^3
• 极化表面积: 106.38 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.35
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 5