5,6-dimethyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 318894
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: c1(nc(cs1)CCNc1c(c(ncn1)C)C)c1ncccn1
• Canonical SMILES: Cc1c(NCCc2csc(n2)c2ncccn2)ncnc1C
• InChI: InChI=1S/C15H16N6S/c1-10-11(2)19-9-20-13(10)18-7-4-12-8-22-15(21-12)14-16-5-3-6-17-14/h3,5-6,8-9H,4,7H2,1-2H3,(H,18,19,20)
• InChIKey: UAVMNKOTUFAWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7722597
• LogD (pH = 7.4): 2.3080535
• Log P: 2.3221533
• 摩尔折射率: 108.9013 cm^3
• 极化性: 32.036346 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.82
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5