N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 555408
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12n(ncc1C(=O)NCC(c1c(ccs1)C)N(C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C18H23N5OS/c1-11-6-7-25-16(11)15(22(4)5)10-19-18(24)14-9-20-23-13(3)8-12(2)21-17(14)23/h6-9,15H,10H2,1-5H3,(H,19,24)
• InChIKey: VSNBCOLXFGRFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7981415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40808907
• LogD (pH = 7.4): 1.3648223
• Log P: 2.2874079
• 摩尔折射率: 111.7229 cm^3
• 极化性: 37.664562 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.41
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5