N-[(1R,2R)-1-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase编号: 681887
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n2c(nc(c1)CC)ccn2)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CCc1cc(N[C@H]2[C@H](NC(=O)C)Cc3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C19H21N5O/c1-3-14-11-18(24-17(22-14)8-9-20-24)23-19-15-7-5-4-6-13(15)10-16(19)21-12(2)25/h4-9,11,16,19,23H,3,10H2,1-2H3,(H,21,25)/t16-,19-/m1/s1
• InChIKey: QUFVRUOUFOSJEU-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-1-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC传统名: N-[(1R,2R)-1-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1H-inden-2-yl]acetamide
• 别名: N-{(1R,2R)-1-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2,3-dihydro-1H-inden-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.294616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9526591
• LogD (pH = 7.4): 1.9527057
• Log P: 1.9527063
• 摩尔折射率: 107.0953 cm^3
• 极化性: 36.40172 Å^3
• 极化表面积: 71.32 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4