2-[(adamantan-1-ylmethyl)(5-phenyl-1,2,4-triazin-3-yl)amino]ethan-1-ol

• ChemBase编号: 779924
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(cnn1)c1ccccc1)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(c1nncc(n1)c1ccccc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H28N4O/c27-7-6-26(15-22-11-16-8-17(12-22)10-18(9-16)13-22)21-24-20(14-23-25-21)19-4-2-1-3-5-19/h1-5,14,16-18,27H,6-13,15H2
• InChIKey: ZFBPGHFSYSTTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)(5-phenyl-1,2,4-triazin-3-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)(5-phenyl-1,2,4-triazin-3-yl)amino]ethanol
• 别名: 2-[(1-adamantylmethyl)(5-phenyl-1,2,4-triazin-3-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.573724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6255631
• LogD (pH = 7.4): 3.6256576
• Log P: 3.6256588
• 摩尔折射率: 108.2012 cm^3
• 极化性: 42.136356 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.36
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6