N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 604571
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: n12c(nc(cc1NC(c1n(cnn1)C1CCCC1)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1nncn1C1CCCC1)C)C(C)C
• InChI: InChI=1S/C19H27N7/c1-12(2)16-10-18(26-17(22-16)9-13(3)24-26)21-14(4)19-23-20-11-25(19)15-7-5-6-8-15/h9-12,14-15,21H,5-8H2,1-4H3
• InChIKey: BUJQCBZXAHNYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5866895
• LogD (pH = 7.4): 2.5871582
• Log P: 2.5871642
• 摩尔折射率: 114.5195 cm^3
• 极化性: 38.341633 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.49
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5