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

• ChemBase编号: 737128
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(ncn1)N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H20N6/c23-20-12-21(25-14-24-20)28-11-10-19-18(13-28)22(27-26-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12,14H,10-11,13H2,(H,26,27)(H2,23,24,25)
• InChIKey: AAFOOKBAYVIIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidin-4-amine
• 别名: 6-(3-biphenyl-4-yl-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: 14.384929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.448121
• LogD (pH = 7.4): 3.758077
• Log P: 3.9579148
• 摩尔折射率: 113.9762 cm^3
• 极化性: 43.896893 Å^3
• 极化表面积: 83.72 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: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.07
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3