2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 491271
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: n1c(c(nnc1SCC(=O)NCC1CN(C(C)C)CCC1)C)O
• Canonical SMILES: O=C(CSc1nnc(c(n1)O)C)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-10(2)20-6-4-5-12(8-20)7-16-13(21)9-23-15-17-14(22)11(3)18-19-15/h10,12H,4-9H2,1-3H3,(H,16,21)(H,17,19,22)
• InChIKey: AJIFQXBZDWCTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-[(1-isopropylpiperidin-3-yl)methyl]acetamide
• 别名: 2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-N-[(1-isopropylpiperidin-3-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 极化表面积: 91.24 Å^2
• 质子受体: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.22

JChem

• 里宾斯基五规则: true
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 9.484043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6933758
• LogD (pH = 7.4): -1.3880876
• Log P: 0.6849605
• 摩尔折射率: 94.4652 cm^3
• 极化性: 35.41088 Å^3