6-cyclopropyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 411362
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: c1(n(c(cn1)CNc1cc(C2CC2)ncn1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C13H17N5S/c1-18-10(7-15-13(18)19-2)6-14-12-5-11(9-3-4-9)16-8-17-12/h5,7-9H,3-4,6H2,1-2H3,(H,14,16,17)
• InChIKey: KIMGKVZCFYJLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.972038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.640462
• LogD (pH = 7.4): 2.0819585
• Log P: 2.0902848
• 摩尔折射率: 79.7941 cm^3
• 极化性: 29.310452 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: 1.99
• LOG S: -2.98
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5