N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 326375
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H19N5O2S/c1-13-10-16(24)21-18(20-13)26-12-17(25)22(2)11-14-4-6-15(7-5-14)23-9-3-8-19-23/h3-10H,11-12H2,1-2H3,(H,20,21,24)
• InChIKey: FFKLDRPGGXPOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6839604
• LogD (pH = 7.4): 1.6656265
• Log P: 1.68426
• 摩尔折射率: 103.9102 cm^3
• 极化性: 39.243996 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6