5-[benzyl(methyl)amino]-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 723279
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-11-22-19(16(2)21(15)27-4)14-25-20(26)10-18(12-23-25)24(3)13-17-8-6-5-7-9-17/h5-12H,13-14H2,1-4H3
• InChIKey: UCJPJIRSIWOSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8680273
• LogD (pH = 7.4): 2.733603
• Log P: 2.7842436
• 摩尔折射率: 107.6435 cm^3
• 极化性: 40.05729 Å^3
• 极化表面积: 58.03 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.74
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6