N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 493786
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n1c(n(nc1C)CCCNC(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H26N8O/c1-14-21-15(2)25(22-14)8-4-7-18-16(26)13-23-9-11-24(12-10-23)17-19-5-3-6-20-17/h3,5-6H,4,7-13H2,1-2H3,(H,18,26)
• InChIKey: OSHNACNFQDLYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.954627
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6129242
• LogD (pH = 7.4): -0.10065844
• Log P: -0.088026814
• 摩尔折射率: 112.0475 cm^3
• 极化性: 37.338184 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.35
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7