5-ethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 775200
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n12c(nc(cc1NCCC1N(CCC1)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCC2CCCN2C)n2c(n1)ccn2
• InChI: InChI=1S/C15H23N5/c1-3-12-11-15(20-14(18-12)7-9-17-20)16-8-6-13-5-4-10-19(13)2/h7,9,11,13,16H,3-6,8,10H2,1-2H3
• InChIKey: OTKKIZSPNXQAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7846562
• LogD (pH = 7.4): -0.47198445
• Log P: 1.5911165
• 摩尔折射率: 92.5348 cm^3
• 极化性: 30.813862 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: 2.35
• LOG S: -2.19
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5