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

• ChemBase编号: 334616
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12c([nH]nc2CCN(c2nc(cc(n2)C)C2CCC2)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H22N6O/c1-10-8-14(11-4-3-5-11)20-17(19-10)23-7-6-13-12(9-23)15(22-21-13)16(24)18-2/h8,11H,3-7,9H2,1-2H3,(H,18,24)(H,21,22)
• InChIKey: DDBZTFGBCNNZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-cyclobutyl-6-methylpyrimidin-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: 9.388571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3639132
• LogD (pH = 7.4): 1.4113287
• Log P: 1.416357
• 摩尔折射率: 93.1645 cm^3
• 极化性: 33.827145 Å^3
• 极化表面积: 86.8 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: 1.02
• LOG S: -2.45
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3