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

• ChemBase编号: 457100
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(Cc1cnc(nc1)N)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C20H27N5O3/c1-24(12-16-10-22-19(21)23-11-16)14-20(27)7-4-8-25(18(20)26)13-15-5-3-6-17(9-15)28-2/h3,5-6,9-11,27H,4,7-8,12-14H2,1-2H3,(H2,21,22,23)
• InChIKey: AMPUOAQBNUJFRT-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-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-3-hydroxy-1-(3-methoxybenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441332
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9282755
• LogD (pH = 7.4): -0.1652152
• Log P: 0.52979666
• 摩尔折射率: 108.2307 cm^3
• 极化性: 40.998215 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: 0.27
• LOG S: -3.55
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7