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

• ChemBase编号: 366324
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCc1cnccc1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCCc2cccnc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C23H32N4O3/c1-16(2)9-12-27-14-18(20(28)19(15-27)22(30)26-23(3,4)5)21(29)25-11-8-17-7-6-10-24-13-17/h6-7,10,13-16H,8-9,11-12H2,1-5H3,(H,25,29)(H,26,30)
• InChIKey: OSTLPVLSKWEGQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.903324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0342007
• LogD (pH = 7.4): 2.1237867
• Log P: 2.1250923
• 摩尔折射率: 117.936 cm^3
• 极化性: 44.99401 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -6.39
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8