6-(1-methyl-1H-imidazol-2-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyridazin-3-amine

• ChemBase编号: 794725
• 分子式: C16H16F3N7
• 平均质量: 363.3403496
• 单一同位素质量: 363.14192821
• SMILES: c1(c2nnc(NCCc3nc(C(F)(F)F)cc(n3)C)cc2)n(ccn1)C
• Canonical SMILES: Cc1nc(CCNc2ccc(nn2)c2nccn2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N7/c1-10-9-12(16(17,18)19)23-14(22-10)5-6-20-13-4-3-11(24-25-13)15-21-7-8-26(15)2/h3-4,7-9H,5-6H2,1-2H3,(H,20,25)
• InChIKey: GFFURUWPPCYELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.411562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.225088
• LogD (pH = 7.4): 2.2275772
• Log P: 2.227609
• 摩尔折射率: 102.533 cm^3
• 极化性: 32.84622 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5