1-(2-methylpropyl)-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 850236
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)C1=NNC(=O)CC1)C
• InChI: InChI=1S/C20H27N5O4/c1-14(2)9-24-10-16(29-13-15-5-3-4-8-21-15)11-25(12-19(24)27)20(28)17-6-7-18(26)23-22-17/h3-5,8,14,16H,6-7,9-13H2,1-2H3,(H,23,26)
• InChIKey: XODSBAANZOYGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-4-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-(2-methylpropyl)-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.642145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.038199887
• LogD (pH = 7.4): -0.03018624
• Log P: -0.030060722
• 摩尔折射率: 104.9005 cm^3
• 极化性: 40.709053 Å^3
• 极化表面积: 104.2 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.66
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 5