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

• ChemBase编号: 623551
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1nc(ncc1)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccnc(n1)CC
• InChI: InChI=1S/C15H20N6O/c1-3-13-17-6-4-10(18-13)8-21-7-5-12-11(9-21)14(20-19-12)15(22)16-2/h4,6H,3,5,7-9H2,1-2H3,(H,16,22)(H,19,20)
• InChIKey: AUMUJDLNEZFTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.395932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03132864
• LogD (pH = 7.4): 0.3146616
• Log P: 0.3241305
• 摩尔折射率: 84.8785 cm^3
• 极化性: 31.328148 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -2.03
• LOG S: -0.97
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4