2-(ethylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 414905
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: C1(=O)N(CCNC(=O)c2cnc(nc2)NCC)CCN1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C12H18N6O2/c1-2-13-11-16-7-9(8-17-11)10(19)14-3-5-18-6-4-15-12(18)20/h7-8H,2-6H2,1H3,(H,14,19)(H,15,20)(H,13,16,17)
• InChIKey: XFRZUTJUYUCHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.957112
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4035215
• LogD (pH = 7.4): -1.4034338
• Log P: -1.4034317
• 摩尔折射率: 75.4805 cm^3
• 极化性: 27.123304 Å^3
• 极化表面积: 99.25 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: 4
• 质子供体: 3
• Log P: -0.94
• LOG S: -1.74
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6