3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 576928
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n1c(N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)cc(nc1N)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H26FN5O/c1-14-11-18(25-20(22)24-14)26-10-4-5-15(13-26)8-9-19(27)23-12-16-6-2-3-7-17(16)21/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3,(H,23,27)(H2,22,24,25)
• InChIKey: SRGMABPNDVWUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(2-amino-6-methyl-4-pyrimidinyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.566858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95936686
• LogD (pH = 7.4): 2.0950727
• Log P: 2.80161
• 摩尔折射率: 105.7312 cm^3
• 极化性: 38.89641 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.35
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6