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

• ChemBase编号: 668473
• 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)C2CCNCC2)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)c1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C18H25N7O/c1-11-21-15(12-3-6-20-7-4-12)9-16(22-11)25-8-5-14-13(10-25)17(24-23-14)18(26)19-2/h9,12,20H,3-8,10H2,1-2H3,(H,19,26)(H,23,24)
• InChIKey: UJAJBCXWEBCBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[2-methyl-6-(piperidin-4-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-4-yl)pyrimidin-4-yl]-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-methyl-5-(2-methyl-6-piperidin-4-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: 9.285376
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8007896
• LogD (pH = 7.4): -1.8512902
• Log P: -0.28770605
• 摩尔折射率: 101.9963 cm^3
• 极化性: 37.188545 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: -1.35
• LOG S: -1.95
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 3