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

• ChemBase编号: 779928
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(nc(cc1NCC(c1ncccc1)N(C)C)C(C)C)cc(n2)C
• Canonical SMILES: CN(C(c1ccccn1)CNc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C19H26N6/c1-13(2)16-11-18(25-19(22-16)10-14(3)23-25)21-12-17(24(4)5)15-8-6-7-9-20-15/h6-11,13,17,21H,12H2,1-5H3
• InChIKey: LAPAXZOLAXRSMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67099655
• LogD (pH = 7.4): 2.2522554
• Log P: 2.5401776
• 摩尔折射率: 111.303 cm^3
• 极化性: 38.316483 Å^3
• 极化表面积: 58.35 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -1.69
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 6