3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 626348
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1cnc(nc1)N)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C15H25N5O3/c1-19(10-12-8-17-14(16)18-9-12)11-15(22)4-3-5-20(13(15)21)6-7-23-2/h8-9,22H,3-7,10-11H2,1-2H3,(H2,16,17,18)
• InChIKey: XDBOODKLXREFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442207
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5420601
• LogD (pH = 7.4): -1.7789989
• Log P: -1.0839807
• 摩尔折射率: 88.1984 cm^3
• 极化性: 33.300594 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.34
• LOG S: -1.72
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7