N4-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 854139
• 分子式: C18H24FN5
• 平均质量: 329.4150632
• 单一同位素质量: 329.20157401
• SMILES: n1c(nc(cc1NCC(N1CCCCC1)c1ccc(cc1)F)C)N
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCCC1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C18H24FN5/c1-13-11-17(23-18(20)22-13)21-12-16(24-9-3-2-4-10-24)14-5-7-15(19)8-6-14/h5-8,11,16H,2-4,9-10,12H2,1H3,(H3,20,21,22,23)
• InChIKey: LWNNGERRCBLOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.04634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5150286
• LogD (pH = 7.4): 1.3256646
• Log P: 2.894154
• 摩尔折射率: 97.1278 cm^3
• 极化性: 35.51064 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -3.11
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5