N3-(cyclohexylmethyl)-1-cyclopropyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 509087
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C1CC1
• InChI: InChI=1S/C24H30N4O3/c1-16-6-5-9-18(27-16)13-26-24(31)21-15-28(19-10-11-19)14-20(22(21)29)23(30)25-12-17-7-3-2-4-8-17/h5-6,9,14-15,17,19H,2-4,7-8,10-13H2,1H3,(H,25,30)(H,26,31)
• InChIKey: DQMSVJZKFMKZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(cyclohexylmethyl)-1-cyclopropyl-N5-[(6-methylpyridin-2-yl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(cyclohexylmethyl)-1-cyclopropyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.408281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8778952
• LogD (pH = 7.4): 1.9630387
• Log P: 1.9642432
• 摩尔折射率: 117.9787 cm^3
• 极化性: 45.30716 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -6.04
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7