6-(1-methyl-1H-imidazol-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyridazin-3-amine

• ChemBase编号: 627169
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: n12c(nc(c1)CNc1nnc(c3n(ccn3)C)cc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C17H17N7/c1-12-3-6-16-20-13(11-24(16)10-12)9-19-15-5-4-14(21-22-15)17-18-7-8-23(17)2/h3-8,10-11H,9H2,1-2H3,(H,19,22)
• InChIKey: YKNIBJNTSJVZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyridazin-3-amine
• IUPAC传统名: N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.105583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72366077
• LogD (pH = 7.4): 1.43719
• Log P: 1.4645357
• 摩尔折射率: 105.8628 cm^3
• 极化性: 34.685566 Å^3
• 极化表面积: 72.93 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: 1.49
• LOG S: -2.8
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 4