N-(2-methoxyethyl)-2,5,7-trimethyl-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 688294
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12c(c(nn1c(cc(n2)C)C)C)C(=O)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)nn2c1nc(C)cc2C)Cc1ccsc1
• InChI: InChI=1S/C18H22N4O2S/c1-12-9-13(2)22-17(19-12)16(14(3)20-22)18(23)21(6-7-24-4)10-15-5-8-25-11-15/h5,8-9,11H,6-7,10H2,1-4H3
• InChIKey: KXZBMQIGTIUMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,5,7-trimethyl-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,5,7-trimethyl-N-(thiophen-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-2,5,7-trimethyl-N-(3-thienylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8711542
• LogD (pH = 7.4): 1.8712056
• Log P: 1.8712063
• 摩尔折射率: 109.74 cm^3
• 极化性: 36.852905 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6