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

• ChemBase编号: 558772
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)N)C2)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H18N6/c21-18-8-10-22-20(23-18)26-11-9-17-16(12-26)19(25-24-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-8,10H,9,11-12H2,(H,24,25)(H2,21,22,23)
• InChIKey: YVCFOMVLBNPTKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1405778
• LogD (pH = 7.4): 3.2138605
• Log P: 3.3844945
• 摩尔折射率: 104.9227 cm^3
• 极化性: 40.44537 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.35
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2