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

• ChemBase编号: 669880
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n12c(nc(cc1NCCC1N(CCC1)C)C(C)C)cc(n2)C
• Canonical SMILES: CN1CCCC1CCNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C17H27N5/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/h10-12,14,18H,5-9H2,1-4H3
• InChIKey: FPDUKKRGYLQMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1-methylpyrrolidin-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-methylpyrrolidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[2-(1-methyl-2-pyrrolidinyl)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): -1.1109087
• LogD (pH = 7.4): 0.20106076
• Log P: 2.2654731
• 摩尔折射率: 101.7008 cm^3
• 极化性: 34.41823 Å^3
• 极化表面积: 45.46 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: 3.16
• LOG S: -3.09
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5