N-[(2-chloropyridin-3-yl)methyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide

• ChemBase编号: 516652
• 分子式: C13H14ClN5O2S
• 平均质量: 339.80056
• 单一同位素质量: 339.05567339
• SMILES: n1c(c(nnc1SCC(=O)N(Cc1c(nccc1)Cl)C)C)O
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)CSc1nnc(c(n1)O)C
• InChI: InChI=1S/C13H14ClN5O2S/c1-8-12(21)16-13(18-17-8)22-7-10(20)19(2)6-9-4-3-5-15-11(9)14/h3-5H,6-7H2,1-2H3,(H,16,18,21)
• InChIKey: YFVMKYFPAZGEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide
• 别名: N-[(2-chloropyridin-3-yl)methyl]-2-[(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)thio]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.823604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.937288
• LogD (pH = 7.4): 0.9372961
• Log P: 0.93731254
• 摩尔折射率: 88.346 cm^3
• 极化性: 32.42543 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.93
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5