1-(2-aminoethyl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 689367
• 分子式: C15H23N9O
• 平均质量: 345.40282
• 单一同位素质量: 345.2025564
• SMILES: c1(nnn(c1)CCN)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H23N9O/c16-2-6-24-12-13(20-21-24)14(25)17-5-7-22-8-10-23(11-9-22)15-18-3-1-4-19-15/h1,3-4,12H,2,5-11,16H2,(H,17,25)
• InChIKey: VIKFMDXYHZVHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717269
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.5787926
• LogD (pH = 7.4): -3.0025506
• Log P: -0.80442715
• 摩尔折射率: 106.0493 cm^3
• 极化性: 35.08272 Å^3
• 极化表面积: 118.09 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: 7
• 质子供体: 2
• Log P: -1.81
• LOG S: -1.48
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 7