5-(2-fluorophenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 555797
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: n1c(nncc1c1c(F)cccc1)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C19H24FN5O/c20-16-6-2-1-5-15(16)17-13-22-24-18(23-17)21-14-19(7-3-4-8-19)25-9-11-26-12-10-25/h1-2,5-6,13H,3-4,7-12,14H2,(H,21,23,24)
• InChIKey: MQTLKYXRPHZESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.236295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65839183
• LogD (pH = 7.4): 2.213161
• Log P: 2.4759219
• 摩尔折射率: 101.1024 cm^3
• 极化性: 38.58383 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.38
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5