5-methyl-N-[1-(pyridin-3-yl)pentyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 353393
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)Nc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C17H21N5/c1-3-4-7-15(14-6-5-9-18-12-14)21-17-11-13(2)20-16-8-10-19-22(16)17/h5-6,8-12,15,21H,3-4,7H2,1-2H3
• InChIKey: JUCPLQVHOAUIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(pyridin-3-yl)pentyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-[1-(pyridin-3-yl)pentyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-methyl-N-[1-(3-pyridinyl)pentyl]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): 2.6125364
• LogD (pH = 7.4): 2.6804895
• Log P: 2.6814473
• 摩尔折射率: 98.4127 cm^3
• 极化性: 33.185066 Å^3
• 极化表面积: 55.11 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: 3.11
• LOG S: -2.71
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 6