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

• ChemBase编号: 542617
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C16H20N4O3/c1-9-7-10(2)18-15(22)13(9)14(21)17-5-6-20-12(4)8-11(3)19-16(20)23/h7-8H,5-6H2,1-4H3,(H,17,21)(H,18,22)
• InChIKey: GTFFFLXJFLRNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0349045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6698367
• LogD (pH = 7.4): -0.66992426
• Log P: -0.6698351
• 摩尔折射率: 89.2417 cm^3
• 极化性: 32.408745 Å^3
• 极化表面积: 90.87 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: 2
• Log P: -0.91
• LOG S: -2.04
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4