N-(6-chloropyridin-3-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 466128
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)Nc1cnc(Cl)cc1
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C17H21ClN6O2/c1-22-5-2-6-23(8-7-22)14-9-17(26)24(20-11-14)12-16(25)21-13-3-4-15(18)19-10-13/h3-4,9-11H,2,5-8,12H2,1H3,(H,21,25)
• InChIKey: HJPOOMGUBKJZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]acetamide
• 别名: N-(6-chloro-3-pyridinyl)-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.559115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1015446
• LogD (pH = 7.4): -1.4520404
• Log P: 0.028240364
• 摩尔折射率: 103.5384 cm^3
• 极化性: 37.619343 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.13
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4