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

• ChemBase编号: 515175
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(c1nncc(n1)c1ccccc1F)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H27FN4O/c23-19-4-2-1-3-18(19)20-13-24-26-21(25-20)27(5-6-28)14-22-10-15-7-16(11-22)9-17(8-15)12-22/h1-4,13,15-17,28H,5-12,14H2
• InChIKey: FRRWEKWJNUECOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(adamantan-1-ylmethyl)[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]ethan-1-ol
• IUPAC传统名: 2-[(adamantan-1-ylmethyl)[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino]ethanol
• 别名: 2-{(1-adamantylmethyl)[5-(2-fluorophenyl)-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): 3.7683377
• LogD (pH = 7.4): 3.7683604
• Log P: 3.7683606
• 摩尔折射率: 108.4176 cm^3
• 极化性: 41.777935 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: 4.6
• LOG S: -4.49
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 6