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

• ChemBase编号: 362940
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c12c(C(=O)NC3(CO)CCCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1(CO)CCCC1)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-22(4-2)11-14-9-19-16-15(10-20-23(16)12-14)17(25)21-18(13-24)7-5-6-8-18/h9-10,12,24H,3-8,11,13H2,1-2H3,(H,21,25)
• InChIKey: LDXNQQIAXVROCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.970726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8540591
• LogD (pH = 7.4): -0.093652345
• Log P: 0.9706702
• 摩尔折射率: 108.3837 cm^3
• 极化性: 36.913803 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7