3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]propanamide

• ChemBase编号: 831403
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H21N5O2/c1-11-8-13(3)21(16(23)20-11)7-4-15(22)19-12(2)9-14-10-17-5-6-18-14/h5-6,8,10,12H,4,7,9H2,1-3H3,(H,19,22)
• InChIKey: RCJUMYZMZMWICH-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-(pyrazin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(1-methyl-2-pyrazin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.131871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8086698
• LogD (pH = 7.4): -0.8086652
• Log P: -0.80866516
• 摩尔折射率: 86.6688 cm^3
• 极化性: 32.831852 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.25
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6