N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 519213
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N6O2/c1-21(2)11-7-16(24)22(18-8-11)10-15(23)17-9-14-19-12-5-3-4-6-13(12)20-14/h3-8H,9-10H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: UKWWZYJFKQAPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.465976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54495037
• LogD (pH = 7.4): -0.42095017
• Log P: -0.41905907
• 摩尔折射率: 90.2054 cm^3
• 极化性: 34.531384 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.14
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5