{1-[3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-2-yl}methanol

• ChemBase编号: 367811
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n12c(nc(cc1NCCCN1C(CO)CCCC1)CC)ccn2
• Canonical SMILES: OCC1CCCCN1CCCNc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C17H27N5O/c1-2-14-12-17(22-16(20-14)7-9-19-22)18-8-5-11-21-10-4-3-6-15(21)13-23/h7,9,12,15,18,23H,2-6,8,10-11,13H2,1H3
• InChIKey: FBMMNNXTIMXXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]piperidin-2-yl}methanol
• 别名: (1-{3-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.112724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.930743
• LogD (pH = 7.4): -0.4229286
• Log P: 1.3455832
• 摩尔折射率: 103.4281 cm^3
• 极化性: 35.117794 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.89
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 7