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

• ChemBase编号: 845677
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(Cc1cnc(nc1)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCc1ccccc1)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H27N5O2/c1-24(14-17-12-22-19(21)23-13-17)15-20(27)9-5-10-25(18(20)26)11-8-16-6-3-2-4-7-16/h2-4,6-7,12-13,27H,5,8-11,14-15H2,1H3,(H2,21,22,23)
• InChIKey: VCFIJUAYVHKYHN-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-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4819506
• LogD (pH = 7.4): 0.28111076
• Log P: 0.9761291
• 摩尔折射率: 106.5225 cm^3
• 极化性: 40.312283 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.61
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 7