N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 774791
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: n12c(cc(=O)[nH]2)ncc(c1C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H15N7O2/c1-11-13(9-20-14-7-15(25)22-24(11)14)17(26)21-8-12-3-2-4-19-16(12)23-6-5-18-10-23/h2-7,9-10H,8H2,1H3,(H,21,26)(H,22,25)
• InChIKey: SNLMJTYNTSAMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-7-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 8.347243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.97155243
• LogD (pH = 7.4): -0.5867845
• Log P: -0.5193698
• 摩尔折射率: 115.3067 cm^3
• 极化性: 34.810894 Å^3
• 极化表面积: 104.51 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: -0.82
• LOG S: -2.36
• 极化表面积: 109.97 Å^2
• 可自由旋转的化学键: 4