N-[(1R,3R)-3-aminocyclopentyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 650763
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C14H19N5O2/c15-10-1-2-11(5-10)17-14(21)12-6-13-16-7-9(3-4-20)8-19(13)18-12/h6-8,10-11,20H,1-5,15H2,(H,17,21)/t10-,11-/m1/s1
• InChIKey: MFDJTVGVSFLPGS-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.02155
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5960195
• LogD (pH = 7.4): -3.0468755
• Log P: -0.5772417
• 摩尔折射率: 88.6442 cm^3
• 极化性: 29.500078 Å^3
• 极化表面积: 105.54 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: 3
• Log P: -2.1
• LOG S: -0.83
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 4