1-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 818461
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc(cc(n1)C)NCCN1C(=O)NCC1)c1cnccc1
• Canonical SMILES: O=C1NCCN1CCNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H18N6O/c1-11-9-13(17-5-7-21-8-6-18-15(21)22)20-14(19-11)12-3-2-4-16-10-12/h2-4,9-10H,5-8H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: TXPCHLVNLUAITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.625404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11584496
• LogD (pH = 7.4): 0.6403062
• Log P: 0.6535246
• 摩尔折射率: 94.97 cm^3
• 极化性: 31.648283 Å^3
• 极化表面积: 83.04 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.25
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5