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

• ChemBase编号: 743255
• 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)N(CCc1ncccc1)C
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N(CCc1ccccn1)C)C1CCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)11-14-27-24(31)21-16-29(20-9-4-5-10-20)17-22(23(21)30)25(32)28(3)15-12-19-8-6-7-13-26-19/h6-8,13,16-18,20H,4-5,9-12,14-15H2,1-3H3,(H,27,31)
• InChIKey: BBKHGPIJQHEBEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2901535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6353607
• LogD (pH = 7.4): 2.6787496
• Log P: 2.679334
• 摩尔折射率: 124.8625 cm^3
• 极化性: 47.94843 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 1.08
• LOG S: -6.62
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8