4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 786089
• 分子式: C11H15N5S
• 平均质量: 249.3353
• 单一同位素质量: 249.10481651
• SMILES: c1(n(ccn1)C)SCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C11H15N5S/c1-9-3-4-12-10(15-9)13-6-8-17-11-14-5-7-16(11)2/h3-5,7H,6,8H2,1-2H3,(H,12,13,15)
• InChIKey: OZBJKYBGGOTOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidin-2-amine
• 别名: 4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.591441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0872315
• LogD (pH = 7.4): 1.2891339
• Log P: 1.2923784
• 摩尔折射率: 71.8295 cm^3
• 极化性: 26.36692 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.85
• LOG S: -2.6
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5