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

• ChemBase编号: 516833
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H20N6/c1-2-15-14-12-24(8-6-16(14)23-22-15)11-13-9-20-18(21-10-13)17-5-3-4-7-19-17/h3-5,7,9-10H,2,6,8,11-12H2,1H3,(H,22,23)
• InChIKey: AAYISGYZECRGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-(pyridin-2-yl)pyrimidine
• 别名: 3-ethyl-5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 极化性: 36.01353 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.79242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.055827327
• LogD (pH = 7.4): 1.6368072
• Log P: 2.0723386
• 摩尔折射率: 104.9631 cm^3

Provided by Chembridge

• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.52