5-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase编号: 699809
• 分子式: C19H18F2N6O
• 平均质量: 384.3826264
• 单一同位素质量: 384.15101567
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)NCC)C1)c1c(F)cccc1F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)c1c(F)cccc1F
• InChI: InChI=1S/C19H18F2N6O/c1-2-22-19-23-8-11(9-24-19)18(28)27-7-6-15-12(10-27)17(26-25-15)16-13(20)4-3-5-14(16)21/h3-5,8-9H,2,6-7,10H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: FONUONLYOARXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(2,6-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N-ethylpyrimidin-2-amine
• 别名: 5-{[3-(2,6-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.915509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9343255
• LogD (pH = 7.4): 1.9344107
• Log P: 1.9344249
• 摩尔折射率: 103.277 cm^3
• 极化性: 37.731907 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4