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

• ChemBase编号: 826562
• 分子式: C14H18N8S
• 平均质量: 330.41132
• 单一同位素质量: 330.13751362
• SMILES: c1(c2nc(ncc2C)NCCSc2n(ccn2)C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCSc1nccn1C
• InChI: InChI=1S/C14H18N8S/c1-10-8-17-13(20-11(10)12-18-9-19-22(12)3)15-5-7-23-14-16-4-6-21(14)2/h4,6,8-9H,5,7H2,1-3H3,(H,15,17,20)
• InChIKey: PYJAGRAWARGTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyrimidin-2-amine
• 别名: 5-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.762418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6483488
• LogD (pH = 7.4): 1.8234991
• Log P: 1.8263906
• 摩尔折射率: 115.0863 cm^3
• 极化性: 34.347355 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6