2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 740946
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(nc(cc(n1)C)C)SC(C(=O)N(Cc1cn(nc1)C)CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)C(Sc1nc(C)cc(n1)C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-12(2)9-23(11-16-8-19-22(6)10-16)17(24)15(5)25-18-20-13(3)7-14(4)21-18/h7-8,10,12,15H,9,11H2,1-6H3
• InChIKey: CCBFUJNATLIOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 2-[(4,6-dimethylpyrimidin-2-yl)thio]-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3884377
• LogD (pH = 7.4): 2.3918943
• Log P: 2.3919384
• 摩尔折射率: 114.2121 cm^3
• 极化性: 39.249428 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7