2-methyl-5-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 414499
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(nc(cc1NCCc1ccncc1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1ccncc1)C(C)C
• InChI: InChI=1S/C17H21N5/c1-12(2)15-11-16(22-17(20-15)10-13(3)21-22)19-9-6-14-4-7-18-8-5-14/h4-5,7-8,10-12,19H,6,9H2,1-3H3
• InChIKey: MPEJCBGJYNZABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(propan-2-yl)-N-[2-(pyridin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(pyridin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[2-(4-pyridinyl)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): 2.225251
• LogD (pH = 7.4): 2.510942
• Log P: 2.516766
• 摩尔折射率: 98.8158 cm^3
• 极化性: 33.02823 Å^3
• 极化表面积: 55.11 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: 3.07
• LOG S: -2.68
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 5