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

• ChemBase编号: 555046
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c1(n(c(cn1)CNC(=O)c1cnc(nc1)NCC)C)SC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C13H18N6OS/c1-4-14-12-16-5-9(6-17-12)11(20)15-7-10-8-18-13(21-3)19(10)2/h5-6,8H,4,7H2,1-3H3,(H,15,20)(H,14,16,17)
• InChIKey: YCYKYZGAHQPFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.690875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5997364
• LogD (pH = 7.4): 0.69320905
• Log P: 0.6945714
• 摩尔折射率: 86.1596 cm^3
• 极化性: 31.152681 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 0.34
• LOG S: -3.04
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6