N-[2-(dimethylamino)pentyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 572641
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n12c(nc(cc1NCC(N(C)C)CCC)c1ccccc1)cc(n2)C
• Canonical SMILES: CCCC(N(C)C)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H27N5/c1-5-9-17(24(3)4)14-21-19-13-18(16-10-7-6-8-11-16)22-20-12-15(2)23-25(19)20/h6-8,10-13,17,21H,5,9,14H2,1-4H3
• InChIKey: LAPVKQOJZFHPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)pentyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)pentyl]-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N~2~,N~2~-dimethyl-N~1~-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)pentane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42420906
• LogD (pH = 7.4): 1.7847899
• Log P: 3.7817981
• 摩尔折射率: 114.1393 cm^3
• 极化性: 40.70972 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.24
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 7