1-{2-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 597192
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nc(cc1NCC1CN(C(=O)C)CCO1)c1ccccc1)ccn2
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14(25)23-9-10-26-16(13-23)12-20-19-11-17(15-5-3-2-4-6-15)22-18-7-8-21-24(18)19/h2-8,11,16,20H,9-10,12-13H2,1H3
• InChIKey: SJCMSMVPAHZKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 1-{2-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]morpholin-4-yl}ethanone
• 别名: N-[(4-acetyl-2-morpholinyl)methyl]-5-phenylpyrazolo[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): 1.3348839
• LogD (pH = 7.4): 1.3349224
• Log P: 1.3349229
• 摩尔折射率: 109.0199 cm^3
• 极化性: 38.532703 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.35
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4