7-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 540986
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H17N5O/c1-10-5-4-7-17-15(10)11(2)20-16(22)13-9-18-14-6-8-19-21(14)12(13)3/h4-9,11H,1-3H3,(H,20,22)/t11-/m0/s1
• InChIKey: LQIRHMGIJRZOAF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5493244
• LogD (pH = 7.4): 1.5966674
• Log P: 1.5973085
• 摩尔折射率: 94.367 cm^3
• 极化性: 31.135275 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 1.23
• LOG S: -1.1
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 3