1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 489065
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: n1c(c2c(nc1C)nccc2)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C13H16N6O/c1-9-17-11-10(3-2-4-14-11)12(18-9)15-5-7-19-8-6-16-13(19)20/h2-4H,5-8H2,1H3,(H,16,20)(H,14,15,17,18)
• InChIKey: QZGKYUWRRKOXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.545131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38488057
• LogD (pH = 7.4): 0.38495168
• Log P: 0.38495287
• 摩尔折射率: 77.2428 cm^3
• 极化性: 28.228085 Å^3
• 极化表面积: 83.04 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: 2
• Log P: -0.41
• LOG S: -1.54
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4