N-cyclopentyl-3-[5,7-dimethyl-2-(pyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide dihydrochloride

• ChemBase编号: 62031
• 分子式: C20H31Cl2N5O
• 平均质量: 428.39904
• 单一同位素质量: 427.190566
• SMILES: n12c(nc(c(c2C)CCC(=O)NC2CCCC2)C)cc(n1)C1CNCC1.Cl.Cl
• Canonical SMILES: O=C(NC1CCCC1)CCc1c(C)nc2n(c1C)nc(c2)C1CCNC1.Cl.Cl
• InChI: InChI=1S/C20H29N5O.2ClH/c1-13-17(7-8-20(26)23-16-5-3-4-6-16)14(2)25-19(22-13)11-18(24-25)15-9-10-21-12-15;;/h11,15-16,21H,3-10,12H2,1-2H3,(H,23,26);2*1H
• InChIKey: DAYPRFZUEOVXPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5,7-dimethyl-2-(pyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide dihydrochloride
• IUPAC传统名: N-cyclopentyl-3-[5,7-dimethyl-2-(pyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]propanamide dihydrochloride
• 别名: N-Cyclopentyl-3-(5,7-dimethyl-2-pyrrolidin-3-yl-pyrazolo[1,5-a]pyrimidin-6-yl)-propionamide dihydrochloride

登记号

• MDL号: MFCD21605779
• PubChem SID: 162027770
• PubChem CID: 71298545

理论计算性质

• Acid pKa: 15.272396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4499934
• LogD (pH = 7.4): -1.0600157
• Log P: 1.7839433
• 摩尔折射率: 112.8236 cm^3
• 极化性: 39.206673 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false