1-[2-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 434035
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(ncc1)NCCN1C(=O)NCC1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCN1CCNC1=O
• InChI: InChI=1S/C19H21N7O2/c1-28-16-4-2-15(3-5-16)26-13-14(12-23-26)17-6-7-20-18(24-17)21-8-10-25-11-9-22-19(25)27/h2-7,12-13H,8-11H2,1H3,(H,22,27)(H,20,21,24)
• InChIKey: SQEMDKIOYWWJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.501518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.124409
• LogD (pH = 7.4): 1.1266382
• Log P: 1.126667
• 摩尔折射率: 106.3459 cm^3
• 极化性: 41.049362 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7