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

• ChemBase编号: 644918
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c2nnc(NCC(N3CCOCC3)c3ncccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C19H23N7O/c1-25-9-8-21-19(25)16-5-6-18(24-23-16)22-14-17(15-4-2-3-7-20-15)26-10-12-27-13-11-26/h2-9,17H,10-14H2,1H3,(H,22,24)
• InChIKey: UFMCJQAMDLRNQO-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)-2-(pyridin-2-yl)ethyl]pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.479963
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7658717
• LogD (pH = 7.4): 0.9561907
• Log P: 0.95923865
• 摩尔折射率: 115.6252 cm^3
• 极化性: 39.76593 Å^3
• 极化表面积: 80.99 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.71
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6