N,N-dimethyl-5-[2-(methylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 613861
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c2CN(C(=O)c3c(nccc3)NC)CCc2[nH]n1)C(=O)N(C)C
• Canonical SMILES: CNc1ncccc1C(=O)N1CCc2c(C1)c(n[nH]2)C(=O)N(C)C
• InChI: InChI=1S/C16H20N6O2/c1-17-14-10(5-4-7-18-14)15(23)22-8-6-12-11(9-22)13(20-19-12)16(24)21(2)3/h4-5,7H,6,8-9H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: CDKZZDWHLWSJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[2-(methylamino)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[2-(methylamino)pyridine-3-carbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-{[2-(methylamino)pyridin-3-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.317088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0018886101
• LogD (pH = 7.4): 0.21038431
• Log P: 0.21448949
• 摩尔折射率: 93.3775 cm^3
• 极化性: 33.02516 Å^3
• 极化表面积: 94.22 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: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.83
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3