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

• ChemBase编号: 698513
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C15H22N6OS/c1-16-15-18-12(11-23-15)10-21-14(22)8-13(9-17-21)20-5-3-4-19(2)6-7-20/h8-9,11H,3-7,10H2,1-2H3,(H,16,18)
• InChIKey: DCJPYTUTYLIYQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.679266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0212357
• LogD (pH = 7.4): -1.3493772
• Log P: 0.13117166
• 摩尔折射率: 94.4332 cm^3
• 极化性: 34.272125 Å^3
• 极化表面积: 64.07 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: -0.06
• LOG S: -2.9
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4