N-tert-butyl-2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)acetamide

• ChemBase编号: 328460
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(=O)n2c(ncc1C(=O)NCC(=O)NC(C)(C)C)cccc2C
• Canonical SMILES: O=C(NC(C)(C)C)CNC(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H20N4O3/c1-10-6-5-7-12-17-8-11(15(23)20(10)12)14(22)18-9-13(21)19-16(2,3)4/h5-8H,9H2,1-4H3,(H,18,22)(H,19,21)
• InChIKey: LHYOTTVAVOHVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-({6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}formamido)acetamide
• IUPAC传统名: N-tert-butyl-2-({6-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl}formamido)acetamide
• 别名: N-[2-(tert-butylamino)-2-oxoethyl]-6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.30720857
• LogD (pH = 7.4): -0.30721107
• Log P: -0.30720806
• 摩尔折射率: 88.1505 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
• Acid pKa: 12.508789
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: -0.12
• LOG S: -2.71
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4