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

• ChemBase编号: 601973
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: C1(=O)N(CCNc2nc(cc(n2)C)C2CCC2)CCN1
• Canonical SMILES: Cc1nc(NCCN2CCNC2=O)nc(c1)C1CCC1
• InChI: InChI=1S/C14H21N5O/c1-10-9-12(11-3-2-4-11)18-13(17-10)15-5-7-19-8-6-16-14(19)20/h9,11H,2-8H2,1H3,(H,16,20)(H,15,17,18)
• InChIKey: SJZCRBGKJPRDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5658044
• LogD (pH = 7.4): 0.65133876
• Log P: 0.65254927
• 摩尔折射率: 77.94 cm^3
• 极化性: 28.847792 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: 1.74
• LOG S: -2.69
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5