N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 677326
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n12c(nc(cc1NCC(c1cc(ccc1)C)N(C)C)C(C)C)ccn2
• Canonical SMILES: CN(C(c1cccc(c1)C)CNc1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C20H27N5/c1-14(2)17-12-20(25-19(23-17)9-10-22-25)21-13-18(24(4)5)16-8-6-7-15(3)11-16/h6-12,14,18,21H,13H2,1-5H3
• InChIKey: HLAPVBQAWDIMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N~2~-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N~1~,N~1~-dimethyl-1-(3-methylphenyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75764763
• LogD (pH = 7.4): 2.3941514
• Log P: 3.9062402
• 摩尔折射率: 114.3567 cm^3
• 极化性: 39.23146 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: 4.22
• LOG S: -4.26
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 6