1-{3-[(5-ethylpyrimidin-2-yl)amino]propyl}pyrrolidin-2-one

• ChemBase编号: 862827
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: N1(C(=O)CCC1)CCCNc1ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C13H20N4O/c1-2-11-9-15-13(16-10-11)14-6-4-8-17-7-3-5-12(17)18/h9-10H,2-8H2,1H3,(H,14,15,16)
• InChIKey: QZMJEETUFRCMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(5-ethylpyrimidin-2-yl)amino]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(5-ethylpyrimidin-2-yl)amino]propyl}pyrrolidin-2-one
• 别名: 1-{3-[(5-ethylpyrimidin-2-yl)amino]propyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.508516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.689709
• LogD (pH = 7.4): 0.69176495
• Log P: 0.69179124
• 摩尔折射率: 72.5553 cm^3
• 极化性: 26.662533 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6