1-cyclopentyl-N3-(3-methylbutyl)-4-oxo-N5-[3-(pyridin-4-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 747609
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NCCCc1ccncc1)C1CCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)9-15-28-25(32)22-17-29(20-7-3-4-8-20)16-21(23(22)30)24(31)27-12-5-6-19-10-13-26-14-11-19/h10-11,13-14,16-18,20H,3-9,12,15H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: IDYUITIJRORZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7537026
• LogD (pH = 7.4): 2.8686597
• Log P: 2.8704033
• 摩尔折射率: 125.1446 cm^3
• 极化性: 47.947945 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -7.39
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 9