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

• ChemBase编号: 532492
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H23N5O3/c1-11-9-13(3)21(16(24)19-11)7-5-15(23)18-6-8-22-14(4)10-12(2)20-17(22)25/h9-10H,5-8H2,1-4H3,(H,18,23)
• InChIKey: DMKSKUSDAKEYES-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-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.586957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9689615
• LogD (pH = 7.4): -0.9689606
• Log P: -0.9689606
• 摩尔折射率: 96.0761 cm^3
• 极化性: 35.23275 Å^3
• 极化表面积: 94.44 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: -0.13
• LOG S: -2.91
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 6