1-methyl-5-(4-methylpyrimidin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 682829
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c12c(nn(c1CCN(c1nc(ccn1)C)C2)C)C(=O)N
• Canonical SMILES: Cc1ccnc(n1)N1CCc2c(C1)c(nn2C)C(=O)N
• InChI: InChI=1S/C13H16N6O/c1-8-3-5-15-13(16-8)19-6-4-10-9(7-19)11(12(14)20)17-18(10)2/h3,5H,4,6-7H2,1-2H3,(H2,14,20)
• InChIKey: GOFPSYUWXSGASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methylpyrimidin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-methyl-5-(4-methylpyrimidin-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-methyl-5-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.648075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07184846
• LogD (pH = 7.4): 0.08774104
• Log P: 0.087947465
• 摩尔折射率: 87.2083 cm^3
• 极化性: 27.215187 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.23
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 2