N-methyl-5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 689138
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1cnc(nc1)N1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H25N7O/c1-19-17(26)16-14-12-24(8-5-15(14)22-23-16)11-13-9-20-18(21-10-13)25-6-3-2-4-7-25/h9-10H,2-8,11-12H2,1H3,(H,19,26)(H,22,23)
• InChIKey: VBQYBIZJRXIREP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.396115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.022491561
• LogD (pH = 7.4): 0.6954299
• Log P: 0.72101474
• 摩尔折射率: 102.666 cm^3
• 极化性: 37.34097 Å^3
• 极化表面积: 90.04 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: -0.44
• LOG S: -2.73
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4