N-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 468804
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c12c([nH]nc2CCN(C(=O)c2cnc(nc2)Nc2ccccc2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N7O2/c1-20-17(27)16-14-11-26(8-7-15(14)24-25-16)18(28)12-9-21-19(22-10-12)23-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,20,27)(H,24,25)(H,21,22,23)
• InChIKey: IRRFPCUMLPYMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-[2-(phenylamino)pyrimidine-5-carbonyl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-anilino-5-pyrimidinyl)carbonyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.653458
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.55881745
• LogD (pH = 7.4): 0.5361411
• Log P: 0.5591262
• 摩尔折射率: 104.9107 cm^3
• 极化性: 38.03252 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.76
• LOG S: -1.76
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 4