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

• ChemBase编号: 686651
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(C(=O)N[C@H]3C[C@H](N)CC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@@H]1CC[C@H](C1)N)CC
• InChI: InChI=1S/C17H26N6O/c1-3-22(4-2)10-12-8-19-16-15(9-20-23(16)11-12)17(24)21-14-6-5-13(18)7-14/h8-9,11,13-14H,3-7,10,18H2,1-2H3,(H,21,24)/t13-,14-/m1/s1
• InChIKey: CNXCSOFMLPKRQC-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.672901
• LogD (pH = 7.4): -3.3633032
• Log P: 0.17060919
• 摩尔折射率: 105.4852 cm^3
• 极化性: 35.968662 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.22
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 6