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

• ChemBase编号: 662570
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-2-18-17-14-26(9-8-19(17)25-24-18)13-16-11-22-20(23-12-16)21-10-15-6-4-3-5-7-15/h3-7,11-12H,2,8-10,13-14H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: IZNDQHNADFHCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrimidin-2-amine
• 别名: N-benzyl-5-[(3-ethyl-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: 14.399392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3735417
• LogD (pH = 7.4): 2.0481622
• Log P: 2.4589207
• 摩尔折射率: 106.8333 cm^3
• 极化性: 39.196808 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: 2.37
• LOG S: -2.76
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6