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

• ChemBase编号: 434529
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(n(nc1CO)C)CCN(c1nc(c3c(nc(cc3)C)C)ccn1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H22N6O/c1-12-4-5-14(13(2)21-12)16-6-8-20-19(22-16)25-9-7-18-15(10-25)17(11-26)23-24(18)3/h4-6,8,26H,7,9-11H2,1-3H3
• InChIKey: ZNQFBARKKKCMJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012189
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6244354
• LogD (pH = 7.4): 1.1009651
• Log P: 1.1123524
• 摩尔折射率: 111.9944 cm^3
• 极化性: 38.590206 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3