5-methyl-N-[(7-methyl-1H-indol-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 727352
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: n12c(nc(cc1NCc1[nH]c3c(c1)cccc3C)C)ccn2
• Canonical SMILES: Cc1cc(NCc2[nH]c3c(c2)cccc3C)n2c(n1)ccn2
• InChI: InChI=1S/C17H17N5/c1-11-4-3-5-13-9-14(21-17(11)13)10-18-16-8-12(2)20-15-6-7-19-22(15)16/h3-9,18,21H,10H2,1-2H3
• InChIKey: FEHUKZSVVUGZOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.014687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.60302
• LogD (pH = 7.4): 2.6030688
• Log P: 2.6030695
• 摩尔折射率: 98.43 cm^3
• 极化性: 33.707775 Å^3
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -5.04
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 3