N-methyl-2-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 386630
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: C(=O)(c1cnc(nc1)SC)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H17N5OS/c1-21(16(23)14-10-18-17(24-2)19-11-14)12-13-4-6-15(7-5-13)22-9-3-8-20-22/h3-11H,12H2,1-2H3
• InChIKey: RCWQZULCZFLSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: N-methyl-2-(methylthio)-N-[4-(1H-pyrazol-1-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4649627
• LogD (pH = 7.4): 2.4650218
• Log P: 2.4650226
• 摩尔折射率: 97.2733 cm^3
• 极化性: 36.642372 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.44
• LOG S: -2.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5