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

• ChemBase编号: 495099
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12c([nH]nc2CCN(c2nc(nc(c2C)C)N(C)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C16H23N7O/c1-9-10(2)18-16(22(4)5)19-14(9)23-7-6-12-11(8-23)13(21-20-12)15(24)17-3/h6-8H2,1-5H3,(H,17,24)(H,20,21)
• InChIKey: NMRLLJAVXXKJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-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: 9.394143
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36266202
• LogD (pH = 7.4): 0.9604011
• Log P: 1.1570848
• 摩尔折射率: 96.3561 cm^3
• 极化性: 33.863483 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.56
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3