N-(1,4-dioxan-2-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 691905
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c2nnc(NCC3OCCOC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC1COCCO1
• InChI: InChI=1S/C13H17N5O2/c1-18-5-4-14-13(18)11-2-3-12(17-16-11)15-8-10-9-19-6-7-20-10/h2-5,10H,6-9H2,1H3,(H,15,17)
• InChIKey: PVZFGVPSMIWMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.036161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15098083
• LogD (pH = 7.4): 0.15312937
• Log P: 0.15315682
• 摩尔折射率: 86.641 cm^3
• 极化性: 28.421648 Å^3
• 极化表面积: 74.09 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.34
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4