N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 731038
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCC(c1sccc1)N(C)C)CC
• Canonical SMILES: CCc1cc(NCC(c2cccs2)N(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H25N5S/c1-6-14-10-17(23-18(20-14)12(2)13(3)21-23)19-11-15(22(4)5)16-8-7-9-24-16/h7-10,15,19H,6,11H2,1-5H3
• InChIKey: QNCTYULPKHTXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N~2~-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N~1~,N~1~-dimethyl-1-(2-thienyl)-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42453972
• LogD (pH = 7.4): 2.1465518
• Log P: 3.4075055
• 摩尔折射率: 111.2636 cm^3
• 极化性: 37.783375 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.12
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 6