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

• ChemBase编号: 669049
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: c1(c(snn1)CNc1nc(nc(c1)C1CCNCC1)C)C(C)C
• Canonical SMILES: Cc1nc(NCc2snnc2C(C)C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C16H24N6S/c1-10(2)16-14(23-22-21-16)9-18-15-8-13(19-11(3)20-15)12-4-6-17-7-5-12/h8,10,12,17H,4-7,9H2,1-3H3,(H,18,19,20)
• InChIKey: ZECYBVJZSITNHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.438541
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90165764
• LogD (pH = 7.4): 0.062208686
• Log P: 2.560681
• 摩尔折射率: 95.3647 cm^3
• 极化性: 35.184692 Å^3
• 极化表面积: 75.62 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: 2
• Log P: 2.44
• LOG S: -2.7
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5