6-(2-hydroxyethyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 733518
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C19H22N4O3S/c24-5-3-14-8-20-18-17(9-21-23(18)11-14)19(25)22(10-15-4-7-27-13-15)12-16-2-1-6-26-16/h4,7-9,11,13,16,24H,1-3,5-6,10,12H2
• InChIKey: HHBPRNQIIWCMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3957773
• LogD (pH = 7.4): 1.3957806
• Log P: 1.3957806
• 摩尔折射率: 114.1894 cm^3
• 极化性: 38.774796 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 1.39
• LOG S: -3.21
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 7