4-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 625969
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C17H19N7/c18-17-19-9-6-16(20-17)23-10-7-14(8-11-23)24-12-15(21-22-24)13-4-2-1-3-5-13/h1-6,9,12,14H,7-8,10-11H2,(H2,18,19,20)
• InChIKey: ZTLDKXRXTLBNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.831198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.175355
• LogD (pH = 7.4): 2.2435246
• Log P: 2.4920392
• 摩尔折射率: 105.6564 cm^3
• 极化性: 35.691444 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.27
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 3