3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide

• ChemBase编号: 547287
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-4-6-18-15(10-12)19-7-8-20-16(23)5-9-22-14(3)11-13(2)21-17(22)24/h4,6,10-11H,5,7-9H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: JYHBPJJONNEUFW-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-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.568437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0250124
• LogD (pH = 7.4): 0.037843946
• Log P: 0.33185244
• 摩尔折射率: 95.2546 cm^3
• 极化性: 34.781403 Å^3
• 极化表面积: 86.69 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: 2
• Log P: 1.29
• LOG S: -2.7
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7