5-[methyl(2-phenylethyl)amino]-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 670236
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C18H21N5OS/c1-19-18-21-15(13-25-18)12-23-17(24)10-16(11-20-23)22(2)9-8-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,19,21)
• InChIKey: UVXGTCPMGJIQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}pyridazin-3-one
• 别名: 2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 16.679266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2146044
• LogD (pH = 7.4): 2.236934
• Log P: 2.2372267
• 摩尔折射率: 102.8853 cm^3
• 极化性: 37.43553 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7