N-[(2S)-2-aminopropyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 620702
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NC[C@@H](N)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NC[C@@H](N)C
• InChI: InChI=1S/C13H21N3O2/c1-5-11-8(2)6-10(13(18)16(11)4)12(17)15-7-9(3)14/h6,9H,5,7,14H2,1-4H3,(H,15,17)/t9-/m0/s1
• InChIKey: YZEKKUDVYRSJNM-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-2-aminopropyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2S)-2-aminopropyl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(2S)-2-aminopropyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.543992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1450357
• LogD (pH = 7.4): -2.1281528
• Log P: -0.1679379
• 摩尔折射率: 72.7289 cm^3
• 极化性: 27.408756 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.4
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 4