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

• ChemBase编号: 543037
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H20N4O2/c1-13-11-15(5-6-18-13)20-7-2-8-21(10-9-20)17(23)14-3-4-16(22)19-12-14/h3-6,11-12H,2,7-10H2,1H3,(H,19,22)
• InChIKey: UVJHZEJSIQLPEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.599981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6437181
• LogD (pH = 7.4): -1.4490165
• Log P: -0.3289326
• 摩尔折射率: 89.5087 cm^3
• 极化性: 33.07411 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2