6-(2-hydroxyethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 499194
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N(Cc1sccc1C)CC(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)10-22(12-17-14(3)5-7-26-17)19(25)16-8-18-20-9-15(4-6-24)11-23(18)21-16/h5,7-9,11,13,24H,4,6,10,12H2,1-3H3
• InChIKey: XWQLDTGSLMHJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.73667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2532055
• LogD (pH = 7.4): 3.2532058
• Log P: 3.2532058
• 摩尔折射率: 114.1322 cm^3
• 极化性: 38.690044 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 7