2-methyl-6-(propan-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 454670
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(c(snn1)CNc1nc(nc(c1)C(C)C)C)C(C)C
• Canonical SMILES: Cc1nc(NCc2snnc2C(C)C)cc(n1)C(C)C
• InChI: InChI=1S/C14H21N5S/c1-8(2)11-6-13(17-10(5)16-11)15-7-12-14(9(3)4)18-19-20-12/h6,8-9H,7H2,1-5H3,(H,15,16,17)
• InChIKey: ULNQTKYWHRLUAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(propan-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 6-isopropyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.459782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5014951
• LogD (pH = 7.4): 3.6434875
• Log P: 3.730083
• 摩尔折射率: 84.1345 cm^3
• 极化性: 30.704062 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.83
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5