3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 836064
• 分子式: C19H23F2N5O2
• 平均质量: 391.4150264
• 单一同位素质量: 391.18198144
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1cnc(nc1)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H23F2N5O2/c1-25(10-13-8-23-18(22)24-9-13)12-19(28)6-3-7-26(17(19)27)11-14-4-2-5-15(20)16(14)21/h2,4-5,8-9,28H,3,6-7,10-12H2,1H3,(H2,22,23,24)
• InChIKey: CMMAIHUCQOOCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-1-(2,3-difluorobenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4852003
• LogD (pH = 7.4): 0.27785996
• Log P: 0.9728718
• 摩尔折射率: 102.2003 cm^3
• 极化性: 37.897556 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.37
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6