N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 527200
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n12c(nc(cc1NCC(c1c(C)cccc1)N(C)C)C)ccn2
• Canonical SMILES: CN(C(c1ccccc1C)CNc1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C18H23N5/c1-13-7-5-6-8-15(13)16(22(3)4)12-19-18-11-14(2)21-17-9-10-20-23(17)18/h5-11,16,19H,12H2,1-4H3
• InChIKey: VMOBYRYCYGNVJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5022893
• LogD (pH = 7.4): 1.1218443
• Log P: 2.662718
• 摩尔折射率: 105.1553 cm^3
• 极化性: 35.543247 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5