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

• ChemBase编号: 767400
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)18-7-6-17(20(26)23(18)4)21(27)25-11-5-10-24(12-13-25)19-8-9-22-14-16(19)3/h6-9,14-15H,5,10-13H2,1-4H3
• InChIKey: BQQBOFWFMBENCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.66724074
• LogD (pH = 7.4): 0.7274398
• Log P: 1.651707
• 摩尔折射率: 109.7449 cm^3
• 极化性: 40.430954 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.14
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3