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

• ChemBase编号: 533381
• 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)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-9-13(2)21(17(23)20-12)8-6-16(22)19-10-14(3)24-15-5-4-7-18-11-15/h4-5,7,9,11,14H,6,8,10H2,1-3H3,(H,19,22)
• InChIKey: HZLHQPDDUMJJRU-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-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(pyridin-3-yloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.25031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05772304
• LogD (pH = 7.4): 0.009157899
• Log P: 0.010099137
• 摩尔折射率: 90.5881 cm^3
• 极化性: 34.406452 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: 0.94
• LOG S: -2.41
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7