5-acetyl-6-methyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 649348
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-13-12-21-6-5-18(13)23-7-4-8-24(10-9-23)20(27)17-11-16(15(3)25)14(2)22-19(17)26/h5-6,11-12H,4,7-10H2,1-3H3,(H,22,26)
• InChIKey: INYJCDHWFRYXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.22706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6792588
• LogD (pH = 7.4): -0.61967707
• Log P: 0.06813176
• 摩尔折射率: 105.4029 cm^3
• 极化性: 38.68174 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.01
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3