N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 741955
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(C(=O)N(C(c3nc(sc3C)C)C)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1cnn2c1nc(C)cc2C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-9-7-10(2)22-16(19-9)14(8-18-22)17(23)21(6)11(3)15-12(4)24-13(5)20-15/h7-8,11H,1-6H3
• InChIKey: CRWFJNMXMPNZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,5,7-trimethylpyrazolo[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): 2.0810363
• LogD (pH = 7.4): 2.0842826
• Log P: 2.0843241
• 摩尔折射率: 105.6763 cm^3
• 极化性: 35.204403 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.14
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3