N3-cyclohexyl-1-cyclopropyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 609694
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC(CN(C)C)(C)C)C(=O)NC1CCCCC1
• Canonical SMILES: CN(CC(CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)(C)C)C
• InChI: InChI=1S/C23H36N4O3/c1-23(2,15-26(3)4)14-24-21(29)18-12-27(17-10-11-17)13-19(20(18)28)22(30)25-16-8-6-5-7-9-16/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,24,29)(H,25,30)
• InChIKey: QZTQRAOFUFEJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopropyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopropyl-N5-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-N'-[3-(dimethylamino)-2,2-dimethylpropyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.060434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98912966
• LogD (pH = 7.4): 0.7372712
• Log P: 1.9798671
• 摩尔折射率: 118.3667 cm^3
• 极化性: 45.57979 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -4.66
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7