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

• ChemBase编号: 450836
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(c2nnc(NCC3Oc4c(OC3)cccc4)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H17N5O2/c1-22-9-8-18-17(22)13-6-7-16(21-20-13)19-10-12-11-23-14-4-2-3-5-15(14)24-12/h2-9,12H,10-11H2,1H3,(H,19,21)
• InChIKey: FJSUPHWOAQPWOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.004656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7313105
• LogD (pH = 7.4): 1.7334588
• Log P: 1.7334862
• 摩尔折射率: 101.5694 cm^3
• 极化性: 34.281914 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: 1.76
• LOG S: -3.06
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 4