6-(1-methyl-1H-imidazol-2-yl)-N-[2-(morpholin-4-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 331115
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c2nnc(NCCN3CCOCC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCCN1CCOCC1
• InChI: InChI=1S/C14H20N6O/c1-19-6-4-16-14(19)12-2-3-13(18-17-12)15-5-7-20-8-10-21-11-9-20/h2-4,6H,5,7-11H2,1H3,(H,15,18)
• InChIKey: DCZOQTLGSRUSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-[2-(morpholin-4-yl)ethyl]pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-[2-(morpholin-4-yl)ethyl]pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-(2-morpholin-4-ylethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.019876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.711156
• LogD (pH = 7.4): 0.12531814
• Log P: 0.15900978
• 摩尔折射率: 93.9464 cm^3
• 极化性: 31.076296 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.44
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5