3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 696642
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1nonc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C14H19N5O3/c1-9-7-10(2)19(14(21)15-9)6-5-13(20)18(4)8-12-11(3)16-22-17-12/h7H,5-6,8H2,1-4H3
• InChIKey: BPTJLTDKYYPBMT-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-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0830166
• LogD (pH = 7.4): -1.0830165
• Log P: -1.0830165
• 摩尔折射率: 81.7232 cm^3
• 极化性: 29.741371 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.52
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5