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

• ChemBase编号: 539625
• 分子式: C27H39N5O4
• 平均质量: 497.62966
• 单一同位素质量: 497.30020475
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CC(CCn1cc(C(=O)NCC(c2ccccn2)N2CCOCC2)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C27H39N5O4/c1-19(2)8-10-31-17-21(26(34)29-15-20(3)4)25(33)22(18-31)27(35)30-16-24(23-7-5-6-9-28-23)32-11-13-36-14-12-32/h5-7,9,17-20,24H,8,10-16H2,1-4H3,(H,29,34)(H,30,35)
• InChIKey: RYPQFVGYHDUHKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.865063
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0870097
• LogD (pH = 7.4): 2.1199105
• Log P: 2.1203468
• 摩尔折射率: 139.4363 cm^3
• 极化性: 53.85647 Å^3
• 极化表面积: 103.87 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: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.75
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9