2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 662809
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)NC(c1ncccc1)CC
• Canonical SMILES: CCC(c1ccccn1)NC(=O)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-17(18-7-4-5-8-21-18)23-19(27)15-26-20(28)13-16(14-22-26)25-10-6-9-24(2)11-12-25/h4-5,7-8,13-14,17H,3,6,9-12,15H2,1-2H3,(H,23,27)
• InChIKey: OTJQTWFXIBNNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]-N-[1-(pyridin-2-yl)propyl]acetamide
• 别名: 2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1(6H)-pyridazinyl]-N-[1-(2-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.012262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0605922
• LogD (pH = 7.4): -1.3967594
• Log P: 0.08368171
• 摩尔折射率: 109.2222 cm^3
• 极化性: 41.16939 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.35
• LOG S: -0.86
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6