N-[(5-ethylpyridin-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 601683
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H20N4O3/c1-5-11-6-7-12(17-9-11)10-18(2)15(22)13-8-14(21)20(4)16(23)19(13)3/h6-9H,5,10H2,1-4H3
• InChIKey: QWQYVSJZWTYOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35752857
• LogD (pH = 7.4): 0.40570682
• Log P: 0.4063598
• 摩尔折射率: 86.2593 cm^3
• 极化性: 32.30414 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -0.74
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4