methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 456562
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(ncc(cn1)CN(CCCn1nccc1)C)N1CCCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)N1CCCCC1)CCCn1cccn1
• InChI: InChI=1S/C17H26N6/c1-21(8-6-12-23-11-5-7-20-23)15-16-13-18-17(19-14-16)22-9-3-2-4-10-22/h5,7,11,13-14H,2-4,6,8-10,12,15H2,1H3
• InChIKey: YBAMVKNKFSGHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: methyl({[2-(piperidin-1-yl)pyrimidin-5-yl]methyl})[3-(pyrazol-1-yl)propyl]amine
• 别名: N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3-(1H-pyrazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8517995
• LogD (pH = 7.4): 0.91586727
• Log P: 1.9178689
• 摩尔折射率: 105.6394 cm^3
• 极化性: 35.209076 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.31
• LOG S: -2.46
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7