1-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 583544
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n12c(nc(cc1NCCN1C(=O)NCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: O=C1NCCN1CCNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-13-11-17-21-15(14-5-3-2-4-6-14)12-16(24(17)22-13)19-7-9-23-10-8-20-18(23)25/h2-6,11-12,19H,7-10H2,1H3,(H,20,25)
• InChIKey: PZKUXYHUROTLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.5594015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3433073
• LogD (pH = 7.4): 1.3436277
• Log P: 1.3436321
• 摩尔折射率: 106.4711 cm^3
• 极化性: 37.05506 Å^3
• 极化表面积: 74.56 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: 2
• Log P: 2.31
• LOG S: -3.63
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5