{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine

• ChemBase编号: 438751
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(c(c[nH]n1)CNCC1CN(c2ncccn2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C25H28N6O/c1-32-23-8-7-19-12-21(6-5-20(19)13-23)24-22(16-29-30-24)15-26-14-18-4-2-11-31(17-18)25-27-9-3-10-28-25/h3,5-10,12-13,16,18,26H,2,4,11,14-15,17H2,1H3,(H,29,30)
• InChIKey: MWKKTGRHBXXRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• IUPAC传统名: {[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}({[1-(pyrimidin-2-yl)piperidin-3-yl]methyl})amine
• 别名: 1-[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.462283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.67964053
• LogD (pH = 7.4): 1.6433538
• Log P: 3.8760192
• 摩尔折射率: 127.9501 cm^3
• 极化性: 50.79894 Å^3
• 极化表面积: 78.96 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: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.16
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6