2-{4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 534502
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCN(c2nc(c3ccccc3)ccn2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N8O/c20-7-9-27-14-17(23-24-27)18(28)25-10-12-26(13-11-25)19-21-8-6-16(22-19)15-4-2-1-3-5-15/h1-6,8,14H,7,9-13,20H2
• InChIKey: DCSJVJVXHURIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5733691
• LogD (pH = 7.4): -0.7386607
• Log P: 1.43368
• 摩尔折射率: 117.6911 cm^3
• 极化性: 40.762177 Å^3
• 极化表面积: 106.06 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: -0.2
• LOG S: -3.1
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 5