6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridazin-3-amine

• ChemBase编号: 613746
• 分子式: C11H15N5S
• 平均质量: 249.3353
• 单一同位素质量: 249.10481651
• SMILES: c1(n(ccn1)C)SCCNc1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)NCCSc1nccn1C
• InChI: InChI=1S/C11H15N5S/c1-9-3-4-10(15-14-9)12-6-8-17-11-13-5-7-16(11)2/h3-5,7H,6,8H2,1-2H3,(H,12,15)
• InChIKey: LDJNUQCIODJVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}pyridazin-3-amine
• IUPAC传统名: 6-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}pyridazin-3-amine
• 别名: 6-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 19.342106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.719744
• LogD (pH = 7.4): 0.93074906
• Log P: 0.9341179
• 摩尔折射率: 73.2391 cm^3
• 极化性: 26.372536 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.35
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5