N-[(2-fluorophenyl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 556533
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1c(F)cccc1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2S/c1-23(12-14-6-3-4-8-15(14)19)18-21-11-16(26(2,24)25)17(22-18)13-7-5-9-20-10-13/h3-4,6,8,11,13,20H,5,7,9-10,12H2,1-2H3
• InChIKey: YQXAXHODGDDGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(2-fluorobenzyl)-N-methyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.604471
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1993774
• LogD (pH = 7.4): 0.056228198
• Log P: 1.9349045
• 摩尔折射率: 100.7986 cm^3
• 极化性: 38.559326 Å^3
• 极化表面积: 75.19 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: 2.01
• LOG S: -2.67
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5