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

• ChemBase编号: 615556
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n12c(nc(cc1NCCc1n(ccc1)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1cccn1C)C(C)C
• InChI: InChI=1S/C17H23N5/c1-12(2)15-11-16(22-17(19-15)10-13(3)20-22)18-8-7-14-6-5-9-21(14)4/h5-6,9-12,18H,7-8H2,1-4H3
• InChIKey: CDYSAWMXVBQORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.728924
• LogD (pH = 7.4): 2.7292936
• Log P: 2.7292984
• 摩尔折射率: 100.6161 cm^3
• 极化性: 33.395115 Å^3
• 极化表面积: 47.15 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: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.4
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 5