2,5,6-trimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 779269
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: n1c(c(c(nc1C)C)C)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1nc(NCCSc2nccn2C)c(c(n1)C)C
• InChI: InChI=1S/C13H19N5S/c1-9-10(2)16-11(3)17-12(9)14-6-8-19-13-15-5-7-18(13)4/h5,7H,6,8H2,1-4H3,(H,14,16,17)
• InChIKey: IEBUDDMKHPIZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8409043
• LogD (pH = 7.4): 2.277872
• Log P: 2.3973684
• 摩尔折射率: 81.8626 cm^3
• 极化性: 29.888924 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: 2.61
• LOG S: -3.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5