5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 348603
• 分子式: C18H23ClFN5
• 平均质量: 363.8601232
• 单一同位素质量: 363.16260166
• SMILES: c1(nc(nc(c1Cl)C)N)N1CCC(CC1)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC1CCN(CC1)c1nc(N)nc(c1Cl)C
• InChI: InChI=1S/C18H23ClFN5/c1-12-16(19)17(24-18(21)23-12)25-10-7-15(8-11-25)22-9-6-13-2-4-14(20)5-3-13/h2-5,15,22H,6-11H2,1H3,(H2,21,23,24)
• InChIKey: HVJBDVGKTTXPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 5-chloro-4-(4-{[2-(4-fluorophenyl)ethyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.950706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5346519
• LogD (pH = 7.4): 0.35746232
• Log P: 3.1371062
• 摩尔折射率: 101.2475 cm^3
• 极化性: 37.35264 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: -4.0
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5