2-(ethylamino)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-5-carboxamide

• ChemBase编号: 485237
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(n(ccn1)C)C(NC(=O)c1cnc(nc1)NCC)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C15H22N6O/c1-4-6-12(13-17-7-8-21(13)3)20-14(22)11-9-18-15(16-5-2)19-10-11/h7-10,12H,4-6H2,1-3H3,(H,20,22)(H,16,18,19)
• InChIKey: RTGRILWNCRRDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[1-(1-methylimidazol-2-yl)butyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.730513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5611597
• LogD (pH = 7.4): 1.0560526
• Log P: 1.0711248
• 摩尔折射率: 86.9958 cm^3
• 极化性: 31.752108 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.91
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7