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

• ChemBase编号: 437339
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC1CC1
• InChI: InChI=1S/C29H34N4O3/c1-3-15-33(18-23-11-12-23)29(36)26-20-32(16-13-24-6-4-5-14-30-24)19-25(27(26)34)28(35)31-17-22-9-7-21(2)8-10-22/h4-10,14,19-20,23H,3,11-13,15-18H2,1-2H3,(H,31,35)
• InChIKey: SDFLFKRHUBYSPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1072645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5790846
• LogD (pH = 7.4): 3.6110914
• Log P: 3.6115162
• 摩尔折射率: 140.8955 cm^3
• 极化性: 53.70091 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.89
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9