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

• ChemBase编号: 818377
• 分子式: C19H21FN6
• 平均质量: 352.4086432
• 单一同位素质量: 352.18117292
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)N(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H21FN6/c1-25(2)19-21-9-13(10-22-19)11-26-8-7-17-16(12-26)18(24-23-17)14-3-5-15(20)6-4-14/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: NFBJKHYCGWYMDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7380372
• LogD (pH = 7.4): 2.3688056
• Log P: 2.713585
• 摩尔折射率: 102.2177 cm^3
• 极化性: 38.433987 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.01
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4