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

• ChemBase编号: 513920
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c1(N2Cc3c(n[nH]c3)CC2)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H18N6/c1-11-3-4-14(12(2)20-11)16-5-7-18-17(21-16)23-8-6-15-13(10-23)9-19-22-15/h3-5,7,9H,6,8,10H2,1-2H3,(H,19,22)
• InChIKey: DLOVCPAYMCFVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.776295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5246506
• LogD (pH = 7.4): 2.0016844
• Log P: 2.013078
• 摩尔折射率: 89.919 cm^3
• 极化性: 34.377274 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.65
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2