N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 817950
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1(N(C)C)CCSC1
• Canonical SMILES: CN(C1(CSCC1)CNC(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-10-7-11(2)17-14(20)12(10)13(19)16-8-15(18(3)4)5-6-21-9-15/h7H,5-6,8-9H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: DSYMKGVXLMVGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[3-(dimethylamino)thiolan-3-yl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[3-(dimethylamino)tetrahydro-3-thienyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.036664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.936746
• LogD (pH = 7.4): -1.2149082
• Log P: 0.045478694
• 摩尔折射率: 88.59 cm^3
• 极化性: 33.427097 Å^3
• 极化表面积: 61.44 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: 0.62
• LOG S: -1.99
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4