5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 529683
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c([nH]nc2CCN(c2nc(c3c(nc(cc3)C)C)ccn2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H21N7O/c1-11-4-5-13(12(2)22-11)15-6-8-21-19(23-15)26-9-7-16-14(10-26)17(25-24-16)18(27)20-3/h4-6,8H,7,9-10H2,1-3H3,(H,20,27)(H,24,25)
• InChIKey: VPHAZIHVQQQDDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.388684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5193976
• LogD (pH = 7.4): 0.9916808
• Log P: 1.0073955
• 摩尔折射率: 103.7716 cm^3
• 极化性: 39.055954 Å^3
• 极化表面积: 99.69 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: 2
• Log P: 0.7
• LOG S: -2.45
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3