N-(2-{2-methyl-7-oxo-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}ethyl)pyridine-4-carboxamide

• ChemBase编号: 773643
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c12c(ncn(c1=O)CCNC(=O)c1ccncc1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCNC(=O)c1ccncc1
• InChI: InChI=1S/C14H14N6O2/c1-19-8-11-12(18-19)14(22)20(9-17-11)7-6-16-13(21)10-2-4-15-5-3-10/h2-5,8-9H,6-7H2,1H3,(H,16,21)
• InChIKey: AQOHEYMGOOFNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-7-oxo-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-6-yl}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(2-{2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl}ethyl)pyridine-4-carboxamide
• 别名: N-[2-(2-methyl-7-oxo-2,7-dihydro-6H-pyrazolo[4,3-d]pyrimidin-6-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.156564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5826576
• LogD (pH = 7.4): -0.57954687
• Log P: -0.57950693
• 摩尔折射率: 92.2347 cm^3
• 极化性: 28.86695 Å^3
• 极化表面积: 92.48 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: 1
• Log P: -1.87
• LOG S: -1.09
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 4