N-[(1R,3R)-3-aminocyclopentyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 571926
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N[C@H]1C[C@H](N)CC1)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C14H19N5O/c1-8-5-13-17-12(6-9(2)19(13)18-8)14(20)16-11-4-3-10(15)7-11/h5-6,10-11H,3-4,7,15H2,1-2H3,(H,16,20)/t10-,11-/m1/s1
• InChIKey: JGCSNYHRNLGELP-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7865894
• LogD (pH = 7.4): -2.2372596
• Log P: 0.23237833
• 摩尔折射率: 86.8145 cm^3
• 极化性: 28.772835 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.58
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 2