{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase编号: 575095
• 分子式: C24H26N6
• 平均质量: 398.50344
• 单一同位素质量: 398.22189486
• SMILES: c1(c(c[nH]n1)CNCC1CN(c2ncccn2)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1cnc(nc1)N1CCCC(C1)CNCc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C24H26N6/c1-2-9-21-19(7-1)8-3-10-22(21)23-20(16-28-29-23)15-25-14-18-6-4-13-30(17-18)24-26-11-5-12-27-24/h1-3,5,7-12,16,18,25H,4,6,13-15,17H2,(H,28,29)
• InChIKey: DQPCIYFAVCBZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC传统名: {[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• 别名: 1-[3-(1-naphthyl)-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.396807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8374066
• LogD (pH = 7.4): 1.8017681
• Log P: 4.0336905
• 摩尔折射率: 121.4869 cm^3
• 极化性: 48.326527 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.15
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6