1-[(2-fluorophenyl)methyl]-N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 359669
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: c1(nc(nc2c1cccn2)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1nc(NC2CCCN(C2)Cc2ccccc2F)c2c(n1)nccc2
• InChI: InChI=1S/C20H22FN5/c1-14-23-19-17(8-4-10-22-19)20(24-14)25-16-7-5-11-26(13-16)12-15-6-2-3-9-18(15)21/h2-4,6,8-10,16H,5,7,11-13H2,1H3,(H,22,23,24,25)
• InChIKey: CTJJLICSMYVKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{2-methylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-amine
• 别名: N-[1-(2-fluorobenzyl)piperidin-3-yl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.563938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2332723
• LogD (pH = 7.4): 2.9873877
• Log P: 3.5889022
• 摩尔折射率: 103.4074 cm^3
• 极化性: 38.472866 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.9
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4