N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 789237
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(c2nnc(NCc3c(N4CCN(CCC4)C)nccc3)cc2)n(ccn1)C
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H26N8/c1-26-10-4-11-28(14-13-26)19-16(5-3-8-21-19)15-23-18-7-6-17(24-25-18)20-22-9-12-27(20)2/h3,5-9,12H,4,10-11,13-15H2,1-2H3,(H,23,25)
• InChIKey: VWLZVUJECIBMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.979862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4448451
• LogD (pH = 7.4): 0.40949467
• Log P: 1.4752471
• 摩尔折射率: 124.9661 cm^3
• 极化性: 42.05407 Å^3
• 极化表面积: 75.0 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: 0.87
• LOG S: -1.69
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5