N-ethyl-5-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}pyrimidin-2-amine

• ChemBase编号: 779637
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: C1(N2CCCCC2)(CN(Cc2cnc(nc2)NCC)C)CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)CN(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H35N5/c1-3-21-19-22-14-18(15-23-19)16-24(2)17-20(10-6-4-7-11-20)25-12-8-5-9-13-25/h14-15H,3-13,16-17H2,1-2H3,(H,21,22,23)
• InChIKey: JQIHXOLAIXYFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-[(methyl{[1-(1-piperidinyl)cyclohexyl]methyl}amino)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.007013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6289469
• LogD (pH = 7.4): 0.15870388
• Log P: 3.0915542
• 摩尔折射率: 107.2183 cm^3
• 极化性: 40.74848 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.85
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7