5-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 490953
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(nc(cc1NCCCN(c1ccccc1)C)C)ccn2
• Canonical SMILES: Cc1cc(NCCCN(c2ccccc2)C)n2c(n1)ccn2
• InChI: InChI=1S/C17H21N5/c1-14-13-17(22-16(20-14)9-11-19-22)18-10-6-12-21(2)15-7-4-3-5-8-15/h3-5,7-9,11,13,18H,6,10,12H2,1-2H3
• InChIKey: IOVQPDBWPMIDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-methyl-N-{3-[methyl(phenyl)amino]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-methyl-N'-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-phenyl-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.047896
• LogD (pH = 7.4): 2.3114862
• Log P: 2.3161364
• 摩尔折射率: 101.1952 cm^3
• 极化性: 33.389297 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.3
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 6