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

• ChemBase编号: 704701
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1cnc(nc1)N)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1cnc(nc1)N
• InChI: InChI=1S/C21H29N5O2/c1-25(15-18-13-23-20(22)24-14-18)16-21(28)10-6-12-26(19(21)27)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13-14,28H,5-6,9-12,15-16H2,1H3,(H2,22,23,24)
• InChIKey: KEUXWYLCUGXNFQ-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-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.037382
• LogD (pH = 7.4): 0.7256794
• Log P: 1.4206978
• 摩尔折射率: 111.1235 cm^3
• 极化性: 42.1529 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.08
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 8