N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 633813
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1sccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCCc1cccs1
• InChI: InChI=1S/C20H27N3O3S/c1-13(2)23-11-15(18(25)21-9-8-14-7-6-10-27-14)17(24)16(12-23)19(26)22-20(3,4)5/h6-7,10-13H,8-9H2,1-5H3,(H,21,25)(H,22,26)
• InChIKey: IYILBAXRTXTPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-4-oxo-1-(propan-2-yl)-N5-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-4-oxo-N5-[2-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-isopropyl-4-oxo-N'-[2-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.921044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4181106
• LogD (pH = 7.4): 2.418111
• Log P: 2.418111
• 摩尔折射率: 107.8384 cm^3
• 极化性: 40.881832 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -6.42
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6