3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 318203
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCn1c(C)cc(nc1=O)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)10-22(12-16-9-19-21(5)11-16)17(24)6-7-23-15(4)8-14(3)20-18(23)25/h8-9,11,13H,6-7,10,12H2,1-5H3
• InChIKey: ZWETZLIODFUKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-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): 0.78737855
• LogD (pH = 7.4): 0.78745836
• Log P: 0.7874594
• 摩尔折射率: 109.9309 cm^3
• 极化性: 36.865116 Å^3
• 极化表面积: 70.8 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: 1.07
• LOG S: -2.64
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7