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

• ChemBase编号: 827214
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)NCC1CC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCC1CC1
• InChI: InChI=1S/C26H28N4O3/c1-18-5-7-19(8-6-18)14-28-25(32)22-16-30(13-11-21-4-2-3-12-27-21)17-23(24(22)31)26(33)29-15-20-9-10-20/h2-8,12,16-17,20H,9-11,13-15H2,1H3,(H,28,32)(H,29,33)
• InChIKey: OQNZKAZADJXGPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7140875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4760792
• LogD (pH = 7.4): 2.5080848
• Log P: 2.5085099
• 摩尔折射率: 126.7262 cm^3
• 极化性: 48.1777 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: 1.37
• LOG S: -7.62
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 9