N-ethyl-5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 395931
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)NCC)c1c2c(ccc1)cccc2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H24N6/c1-2-24-23-25-12-16(13-26-23)14-29-11-10-21-20(15-29)22(28-27-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,12-13H,2,10-11,14-15H2,1H3,(H,27,28)(H,24,25,26)
• InChIKey: UOBOGUPHVLEBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.303179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3100241
• LogD (pH = 7.4): 2.9391985
• Log P: 3.281902
• 摩尔折射率: 118.9653 cm^3
• 极化性: 46.39158 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.79
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5