N-[2-(dimethylamino)ethyl]-4,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 543119
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1c(C)cc([nH]c1=O)C)CC1CCCO1)C
• InChI: InChI=1S/C17H27N3O3/c1-12-10-13(2)18-16(21)15(12)17(22)20(8-7-19(3)4)11-14-6-5-9-23-14/h10,14H,5-9,11H2,1-4H3,(H,18,21)
• InChIKey: GGQQPOWRMIFSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-4,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.035091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.727027
• LogD (pH = 7.4): -0.97171
• Log P: 0.12718204
• 摩尔折射率: 92.1101 cm^3
• 极化性: 34.74531 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.57
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6