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

• ChemBase编号: 529084
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-12-10-13(2)21(17(23)19-12)9-7-16(22)20-15(11-24-3)14-6-4-5-8-18-14/h4-6,8,10,15H,7,9,11H2,1-3H3,(H,20,22)
• InChIKey: NISWRDUJPIZCBF-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-methoxy-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.663168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09212763
• LogD (pH = 7.4): -0.07976197
• Log P: -0.07959971
• 摩尔折射率: 90.4963 cm^3
• 极化性: 34.41722 Å^3
• 极化表面积: 83.89 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.43
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7