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

• ChemBase编号: 420365
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(nc(cc1NCCN1C(=O)NCC1)C)c1ccccc1
• Canonical SMILES: O=C1NCCN1CCNc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N5O/c1-12-11-14(17-7-9-21-10-8-18-16(21)22)20-15(19-12)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: SPHXJHRMWPBPFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0365225
• LogD (pH = 7.4): 1.854717
• Log P: 1.8872917
• 摩尔折射率: 97.1269 cm^3
• 极化性: 32.53343 Å^3
• 极化表面积: 70.15 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: 2.39
• LOG S: -3.41
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5