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

• ChemBase编号: 780240
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c([nH]nc2CCN(c2nc(nc(c2)C2CNCCC2)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C18H25N7O/c1-11-21-15(12-4-3-6-20-9-12)8-16(22-11)25-7-5-14-13(10-25)17(24-23-14)18(26)19-2/h8,12,20H,3-7,9-10H2,1-2H3,(H,19,26)(H,23,24)
• InChIKey: LTQXZWOWCBJLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.215843
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6421766
• LogD (pH = 7.4): -1.4828596
• Log P: -0.04698588
• 摩尔折射率: 101.8423 cm^3
• 极化性: 37.188183 Å^3
• 极化表面积: 98.83 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: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.08
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 3