N-(2,3-dimethylpyridin-4-yl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 485915
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)Nc1c(c(ncc1)C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)Nc1ccnc(c1C)C
• InChI: InChI=1S/C18H23N5O2/c1-13-14(2)19-7-6-16(13)21-17(24)12-23-18(25)10-15(11-20-23)22-8-4-3-5-9-22/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,19,21,24)
• InChIKey: BJUNHBVOQHHJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylpyridin-4-yl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2,3-dimethylpyridin-4-yl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2,3-dimethyl-4-pyridinyl)-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.672227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30144215
• LogD (pH = 7.4): 0.6970452
• Log P: 0.79209685
• 摩尔折射率: 98.5315 cm^3
• 极化性: 35.80716 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.31
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4