N-[2-(1-methylpiperidin-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 422442
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: n12c(nc(cc1NCCC1CN(CCC1)C)C(C)C)ccn2
• Canonical SMILES: CN1CCCC(C1)CCNc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H27N5/c1-13(2)15-11-17(22-16(20-15)7-9-19-22)18-8-6-14-5-4-10-21(3)12-14/h7,9,11,13-14,18H,4-6,8,10,12H2,1-3H3
• InChIKey: VADAVLZFVJOYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-[2-(1-methylpiperidin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[2-(1-methylpiperidin-3-yl)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): -0.8942444
• LogD (pH = 7.4): 0.27921999
• Log P: 2.5219095
• 摩尔折射率: 101.8837 cm^3
• 极化性: 34.49899 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: 3.18
• LOG S: -3.11
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5