2-{3-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 780800
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(nc(cc1NCC1CN(CCC1)CCO)c1ccccc1)ccn2
• Canonical SMILES: OCCN1CCCC(C1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-12-11-24-10-4-5-16(15-24)14-21-20-13-18(17-6-2-1-3-7-17)23-19-8-9-22-25(19)20/h1-3,6-9,13,16,21,26H,4-5,10-12,14-15H2
• InChIKey: YDPGVKCQGFSXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-(3-{[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0411701
• LogD (pH = 7.4): 0.6094986
• Log P: 2.0869792
• 摩尔折射率: 114.4475 cm^3
• 极化性: 40.639767 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.27
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 6